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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSw_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: None
54 * VdW interaction: LennardJones
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_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;
83 int vdwjidx0A,vdwjidx0B;
84 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
85 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
91 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
92 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
93 real rswitch_scalar,d_scalar;
95 _fjsp_v2r8 dummy_mask,cutoff_mask;
96 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
97 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
98 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 rcutoff_scalar = fr->rvdw;
116 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
117 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
119 rswitch_scalar = fr->rvdw_switch;
120 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
121 /* Setup switch parameters */
122 d_scalar = rcutoff_scalar-rswitch_scalar;
123 d = gmx_fjsp_set1_v2r8(d_scalar);
124 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
125 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
126 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
127 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
128 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
129 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
131 /* Avoid stupid compiler warnings */
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
156 fix0 = _fjsp_setzero_v2r8();
157 fiy0 = _fjsp_setzero_v2r8();
158 fiz0 = _fjsp_setzero_v2r8();
160 /* Load parameters for i particles */
161 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
163 /* Reset potential sums */
164 vvdwsum = _fjsp_setzero_v2r8();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
170 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
176 /* load j atom coordinates */
177 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
180 /* Calculate displacement vector */
181 dx00 = _fjsp_sub_v2r8(ix0,jx0);
182 dy00 = _fjsp_sub_v2r8(iy0,jy0);
183 dz00 = _fjsp_sub_v2r8(iz0,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
188 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
190 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
192 /* Load parameters for j particles */
193 vdwjidx0A = 2*vdwtype[jnrA+0];
194 vdwjidx0B = 2*vdwtype[jnrB+0];
196 /**************************
197 * CALCULATE INTERACTIONS *
198 **************************/
200 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
203 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
205 /* Compute parameters for interactions between i and j atoms */
206 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
207 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
209 /* LENNARD-JONES DISPERSION/REPULSION */
211 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
212 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
213 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
214 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
215 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
217 d = _fjsp_sub_v2r8(r00,rswitch);
218 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
219 d2 = _fjsp_mul_v2r8(d,d);
220 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
222 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
224 /* Evaluate switch function */
225 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
226 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
227 vvdw = _fjsp_mul_v2r8(vvdw,sw);
228 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
230 /* Update potential sum for this i atom from the interaction with this j atom. */
231 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
232 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
236 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
238 /* Update vectorial force */
239 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
240 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
241 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
243 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
247 /* Inner loop uses 62 flops */
254 j_coord_offsetA = DIM*jnrA;
256 /* load j atom coordinates */
257 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
260 /* Calculate displacement vector */
261 dx00 = _fjsp_sub_v2r8(ix0,jx0);
262 dy00 = _fjsp_sub_v2r8(iy0,jy0);
263 dz00 = _fjsp_sub_v2r8(iz0,jz0);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
268 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
270 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
272 /* Load parameters for j particles */
273 vdwjidx0A = 2*vdwtype[jnrA+0];
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
282 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
284 /* Compute parameters for interactions between i and j atoms */
285 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
287 /* LENNARD-JONES DISPERSION/REPULSION */
289 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
290 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
291 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
292 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
293 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
295 d = _fjsp_sub_v2r8(r00,rswitch);
296 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
297 d2 = _fjsp_mul_v2r8(d,d);
298 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
300 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
302 /* Evaluate switch function */
303 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
304 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
305 vvdw = _fjsp_mul_v2r8(vvdw,sw);
306 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
310 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
311 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
315 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
317 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
319 /* Update vectorial force */
320 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
321 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
322 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
324 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
328 /* Inner loop uses 62 flops */
331 /* End of innermost loop */
333 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
334 f+i_coord_offset,fshift+i_shift_offset);
337 /* Update potential energies */
338 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
340 /* Increment number of inner iterations */
341 inneriter += j_index_end - j_index_start;
343 /* Outer loop uses 7 flops */
346 /* Increment number of outer iterations */
349 /* Update outer/inner flops */
351 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*62);
354 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_sparc64_hpc_ace_double
355 * Electrostatics interaction: None
356 * VdW interaction: LennardJones
357 * Geometry: Particle-Particle
358 * Calculate force/pot: Force
361 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_sparc64_hpc_ace_double
362 (t_nblist * gmx_restrict nlist,
363 rvec * gmx_restrict xx,
364 rvec * gmx_restrict ff,
365 t_forcerec * gmx_restrict fr,
366 t_mdatoms * gmx_restrict mdatoms,
367 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
368 t_nrnb * gmx_restrict nrnb)
370 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
371 * just 0 for non-waters.
372 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
373 * jnr indices corresponding to data put in the four positions in the SIMD register.
375 int i_shift_offset,i_coord_offset,outeriter,inneriter;
376 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
378 int j_coord_offsetA,j_coord_offsetB;
379 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
381 real *shiftvec,*fshift,*x,*f;
382 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
384 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
385 int vdwjidx0A,vdwjidx0B;
386 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
387 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
389 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
392 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
393 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
394 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
395 real rswitch_scalar,d_scalar;
397 _fjsp_v2r8 dummy_mask,cutoff_mask;
398 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
399 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
400 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
407 jindex = nlist->jindex;
409 shiftidx = nlist->shift;
411 shiftvec = fr->shift_vec[0];
412 fshift = fr->fshift[0];
413 nvdwtype = fr->ntype;
415 vdwtype = mdatoms->typeA;
417 rcutoff_scalar = fr->rvdw;
418 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
419 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
421 rswitch_scalar = fr->rvdw_switch;
422 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
423 /* Setup switch parameters */
424 d_scalar = rcutoff_scalar-rswitch_scalar;
425 d = gmx_fjsp_set1_v2r8(d_scalar);
426 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
427 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
428 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
429 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
430 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
431 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
433 /* Avoid stupid compiler warnings */
441 /* Start outer loop over neighborlists */
442 for(iidx=0; iidx<nri; iidx++)
444 /* Load shift vector for this list */
445 i_shift_offset = DIM*shiftidx[iidx];
447 /* Load limits for loop over neighbors */
448 j_index_start = jindex[iidx];
449 j_index_end = jindex[iidx+1];
451 /* Get outer coordinate index */
453 i_coord_offset = DIM*inr;
455 /* Load i particle coords and add shift vector */
456 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
458 fix0 = _fjsp_setzero_v2r8();
459 fiy0 = _fjsp_setzero_v2r8();
460 fiz0 = _fjsp_setzero_v2r8();
462 /* Load parameters for i particles */
463 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
465 /* Start inner kernel loop */
466 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
469 /* Get j neighbor index, and coordinate index */
472 j_coord_offsetA = DIM*jnrA;
473 j_coord_offsetB = DIM*jnrB;
475 /* load j atom coordinates */
476 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
479 /* Calculate displacement vector */
480 dx00 = _fjsp_sub_v2r8(ix0,jx0);
481 dy00 = _fjsp_sub_v2r8(iy0,jy0);
482 dz00 = _fjsp_sub_v2r8(iz0,jz0);
484 /* Calculate squared distance and things based on it */
485 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
487 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
489 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
491 /* Load parameters for j particles */
492 vdwjidx0A = 2*vdwtype[jnrA+0];
493 vdwjidx0B = 2*vdwtype[jnrB+0];
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
502 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
504 /* Compute parameters for interactions between i and j atoms */
505 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
506 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
508 /* LENNARD-JONES DISPERSION/REPULSION */
510 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
511 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
512 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
513 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
514 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
516 d = _fjsp_sub_v2r8(r00,rswitch);
517 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
518 d2 = _fjsp_mul_v2r8(d,d);
519 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
521 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
523 /* Evaluate switch function */
524 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
525 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
526 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
530 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
532 /* Update vectorial force */
533 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
534 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
535 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
537 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
541 /* Inner loop uses 59 flops */
548 j_coord_offsetA = DIM*jnrA;
550 /* load j atom coordinates */
551 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
554 /* Calculate displacement vector */
555 dx00 = _fjsp_sub_v2r8(ix0,jx0);
556 dy00 = _fjsp_sub_v2r8(iy0,jy0);
557 dz00 = _fjsp_sub_v2r8(iz0,jz0);
559 /* Calculate squared distance and things based on it */
560 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
562 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
564 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
566 /* Load parameters for j particles */
567 vdwjidx0A = 2*vdwtype[jnrA+0];
569 /**************************
570 * CALCULATE INTERACTIONS *
571 **************************/
573 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
576 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
578 /* Compute parameters for interactions between i and j atoms */
579 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
581 /* LENNARD-JONES DISPERSION/REPULSION */
583 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
584 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
585 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
586 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
587 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
589 d = _fjsp_sub_v2r8(r00,rswitch);
590 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
591 d2 = _fjsp_mul_v2r8(d,d);
592 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
594 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
596 /* Evaluate switch function */
597 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
598 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
599 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
603 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
605 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
607 /* Update vectorial force */
608 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
609 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
610 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
612 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
616 /* Inner loop uses 59 flops */
619 /* End of innermost loop */
621 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
622 f+i_coord_offset,fshift+i_shift_offset);
624 /* Increment number of inner iterations */
625 inneriter += j_index_end - j_index_start;
627 /* Outer loop uses 6 flops */
630 /* Increment number of outer iterations */
633 /* Update outer/inner flops */
635 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*59);