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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_ElecRFCut_VdwLJSh_GeomW3W3_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: LennardJones
55 * Geometry: Water3-Water3
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_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 int vdwjidx1A,vdwjidx1B;
90 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
95 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
96 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
109 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
111 _fjsp_v2r8 dummy_mask,cutoff_mask;
112 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
113 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
114 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
128 charge = mdatoms->chargeA;
129 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
130 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
131 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
139 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
140 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
144 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
145 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
146 vdwjidx0A = 2*vdwtype[inr+0];
147 qq00 = _fjsp_mul_v2r8(iq0,jq0);
148 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
149 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
150 qq01 = _fjsp_mul_v2r8(iq0,jq1);
151 qq02 = _fjsp_mul_v2r8(iq0,jq2);
152 qq10 = _fjsp_mul_v2r8(iq1,jq0);
153 qq11 = _fjsp_mul_v2r8(iq1,jq1);
154 qq12 = _fjsp_mul_v2r8(iq1,jq2);
155 qq20 = _fjsp_mul_v2r8(iq2,jq0);
156 qq21 = _fjsp_mul_v2r8(iq2,jq1);
157 qq22 = _fjsp_mul_v2r8(iq2,jq2);
159 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
160 rcutoff_scalar = fr->rcoulomb;
161 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
162 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
164 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
165 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
167 /* Avoid stupid compiler warnings */
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
191 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
193 fix0 = _fjsp_setzero_v2r8();
194 fiy0 = _fjsp_setzero_v2r8();
195 fiz0 = _fjsp_setzero_v2r8();
196 fix1 = _fjsp_setzero_v2r8();
197 fiy1 = _fjsp_setzero_v2r8();
198 fiz1 = _fjsp_setzero_v2r8();
199 fix2 = _fjsp_setzero_v2r8();
200 fiy2 = _fjsp_setzero_v2r8();
201 fiz2 = _fjsp_setzero_v2r8();
203 /* Reset potential sums */
204 velecsum = _fjsp_setzero_v2r8();
205 vvdwsum = _fjsp_setzero_v2r8();
207 /* Start inner kernel loop */
208 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
211 /* Get j neighbor index, and coordinate index */
214 j_coord_offsetA = DIM*jnrA;
215 j_coord_offsetB = DIM*jnrB;
217 /* load j atom coordinates */
218 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
219 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
221 /* Calculate displacement vector */
222 dx00 = _fjsp_sub_v2r8(ix0,jx0);
223 dy00 = _fjsp_sub_v2r8(iy0,jy0);
224 dz00 = _fjsp_sub_v2r8(iz0,jz0);
225 dx01 = _fjsp_sub_v2r8(ix0,jx1);
226 dy01 = _fjsp_sub_v2r8(iy0,jy1);
227 dz01 = _fjsp_sub_v2r8(iz0,jz1);
228 dx02 = _fjsp_sub_v2r8(ix0,jx2);
229 dy02 = _fjsp_sub_v2r8(iy0,jy2);
230 dz02 = _fjsp_sub_v2r8(iz0,jz2);
231 dx10 = _fjsp_sub_v2r8(ix1,jx0);
232 dy10 = _fjsp_sub_v2r8(iy1,jy0);
233 dz10 = _fjsp_sub_v2r8(iz1,jz0);
234 dx11 = _fjsp_sub_v2r8(ix1,jx1);
235 dy11 = _fjsp_sub_v2r8(iy1,jy1);
236 dz11 = _fjsp_sub_v2r8(iz1,jz1);
237 dx12 = _fjsp_sub_v2r8(ix1,jx2);
238 dy12 = _fjsp_sub_v2r8(iy1,jy2);
239 dz12 = _fjsp_sub_v2r8(iz1,jz2);
240 dx20 = _fjsp_sub_v2r8(ix2,jx0);
241 dy20 = _fjsp_sub_v2r8(iy2,jy0);
242 dz20 = _fjsp_sub_v2r8(iz2,jz0);
243 dx21 = _fjsp_sub_v2r8(ix2,jx1);
244 dy21 = _fjsp_sub_v2r8(iy2,jy1);
245 dz21 = _fjsp_sub_v2r8(iz2,jz1);
246 dx22 = _fjsp_sub_v2r8(ix2,jx2);
247 dy22 = _fjsp_sub_v2r8(iy2,jy2);
248 dz22 = _fjsp_sub_v2r8(iz2,jz2);
250 /* Calculate squared distance and things based on it */
251 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
252 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
253 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
254 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
255 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
256 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
257 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
258 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
259 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
261 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
262 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
263 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
264 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
265 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
266 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
267 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
268 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
269 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
271 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
272 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
273 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
274 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
275 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
276 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
277 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
278 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
279 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
281 fjx0 = _fjsp_setzero_v2r8();
282 fjy0 = _fjsp_setzero_v2r8();
283 fjz0 = _fjsp_setzero_v2r8();
284 fjx1 = _fjsp_setzero_v2r8();
285 fjy1 = _fjsp_setzero_v2r8();
286 fjz1 = _fjsp_setzero_v2r8();
287 fjx2 = _fjsp_setzero_v2r8();
288 fjy2 = _fjsp_setzero_v2r8();
289 fjz2 = _fjsp_setzero_v2r8();
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
298 /* REACTION-FIELD ELECTROSTATICS */
299 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
300 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
302 /* LENNARD-JONES DISPERSION/REPULSION */
304 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
305 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
306 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
307 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
308 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
309 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
311 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velec = _fjsp_and_v2r8(velec,cutoff_mask);
315 velecsum = _fjsp_add_v2r8(velecsum,velec);
316 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
317 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
319 fscal = _fjsp_add_v2r8(felec,fvdw);
321 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
323 /* Update vectorial force */
324 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
325 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
326 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
328 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
329 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
330 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
341 /* REACTION-FIELD ELECTROSTATICS */
342 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
343 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
345 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velec = _fjsp_and_v2r8(velec,cutoff_mask);
349 velecsum = _fjsp_add_v2r8(velecsum,velec);
353 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
355 /* Update vectorial force */
356 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
357 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
358 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
360 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
361 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
362 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
373 /* REACTION-FIELD ELECTROSTATICS */
374 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
375 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
377 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velec = _fjsp_and_v2r8(velec,cutoff_mask);
381 velecsum = _fjsp_add_v2r8(velecsum,velec);
385 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
387 /* Update vectorial force */
388 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
389 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
390 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
392 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
393 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
394 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
407 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
409 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _fjsp_and_v2r8(velec,cutoff_mask);
413 velecsum = _fjsp_add_v2r8(velecsum,velec);
417 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
419 /* Update vectorial force */
420 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
421 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
422 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
424 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
425 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
426 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
437 /* REACTION-FIELD ELECTROSTATICS */
438 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
439 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
441 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velec = _fjsp_and_v2r8(velec,cutoff_mask);
445 velecsum = _fjsp_add_v2r8(velecsum,velec);
449 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
451 /* Update vectorial force */
452 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
453 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
454 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
456 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
457 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
458 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
469 /* REACTION-FIELD ELECTROSTATICS */
470 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
471 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
473 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velec = _fjsp_and_v2r8(velec,cutoff_mask);
477 velecsum = _fjsp_add_v2r8(velecsum,velec);
481 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
483 /* Update vectorial force */
484 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
485 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
486 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
488 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
489 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
490 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
503 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
505 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _fjsp_and_v2r8(velec,cutoff_mask);
509 velecsum = _fjsp_add_v2r8(velecsum,velec);
513 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
515 /* Update vectorial force */
516 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
517 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
518 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
520 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
521 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
522 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
533 /* REACTION-FIELD ELECTROSTATICS */
534 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
535 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
537 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
539 /* Update potential sum for this i atom from the interaction with this j atom. */
540 velec = _fjsp_and_v2r8(velec,cutoff_mask);
541 velecsum = _fjsp_add_v2r8(velecsum,velec);
545 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
547 /* Update vectorial force */
548 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
549 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
550 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
552 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
553 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
554 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
567 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
569 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velec = _fjsp_and_v2r8(velec,cutoff_mask);
573 velecsum = _fjsp_add_v2r8(velecsum,velec);
577 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
579 /* Update vectorial force */
580 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
581 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
582 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
584 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
585 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
586 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
590 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
592 /* Inner loop uses 369 flops */
599 j_coord_offsetA = DIM*jnrA;
601 /* load j atom coordinates */
602 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
603 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
605 /* Calculate displacement vector */
606 dx00 = _fjsp_sub_v2r8(ix0,jx0);
607 dy00 = _fjsp_sub_v2r8(iy0,jy0);
608 dz00 = _fjsp_sub_v2r8(iz0,jz0);
609 dx01 = _fjsp_sub_v2r8(ix0,jx1);
610 dy01 = _fjsp_sub_v2r8(iy0,jy1);
611 dz01 = _fjsp_sub_v2r8(iz0,jz1);
612 dx02 = _fjsp_sub_v2r8(ix0,jx2);
613 dy02 = _fjsp_sub_v2r8(iy0,jy2);
614 dz02 = _fjsp_sub_v2r8(iz0,jz2);
615 dx10 = _fjsp_sub_v2r8(ix1,jx0);
616 dy10 = _fjsp_sub_v2r8(iy1,jy0);
617 dz10 = _fjsp_sub_v2r8(iz1,jz0);
618 dx11 = _fjsp_sub_v2r8(ix1,jx1);
619 dy11 = _fjsp_sub_v2r8(iy1,jy1);
620 dz11 = _fjsp_sub_v2r8(iz1,jz1);
621 dx12 = _fjsp_sub_v2r8(ix1,jx2);
622 dy12 = _fjsp_sub_v2r8(iy1,jy2);
623 dz12 = _fjsp_sub_v2r8(iz1,jz2);
624 dx20 = _fjsp_sub_v2r8(ix2,jx0);
625 dy20 = _fjsp_sub_v2r8(iy2,jy0);
626 dz20 = _fjsp_sub_v2r8(iz2,jz0);
627 dx21 = _fjsp_sub_v2r8(ix2,jx1);
628 dy21 = _fjsp_sub_v2r8(iy2,jy1);
629 dz21 = _fjsp_sub_v2r8(iz2,jz1);
630 dx22 = _fjsp_sub_v2r8(ix2,jx2);
631 dy22 = _fjsp_sub_v2r8(iy2,jy2);
632 dz22 = _fjsp_sub_v2r8(iz2,jz2);
634 /* Calculate squared distance and things based on it */
635 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
636 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
637 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
638 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
639 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
640 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
641 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
642 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
643 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
645 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
646 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
647 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
648 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
649 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
650 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
651 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
652 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
653 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
655 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
656 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
657 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
658 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
659 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
660 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
661 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
662 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
663 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
665 fjx0 = _fjsp_setzero_v2r8();
666 fjy0 = _fjsp_setzero_v2r8();
667 fjz0 = _fjsp_setzero_v2r8();
668 fjx1 = _fjsp_setzero_v2r8();
669 fjy1 = _fjsp_setzero_v2r8();
670 fjz1 = _fjsp_setzero_v2r8();
671 fjx2 = _fjsp_setzero_v2r8();
672 fjy2 = _fjsp_setzero_v2r8();
673 fjz2 = _fjsp_setzero_v2r8();
675 /**************************
676 * CALCULATE INTERACTIONS *
677 **************************/
679 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
682 /* REACTION-FIELD ELECTROSTATICS */
683 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
684 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
686 /* LENNARD-JONES DISPERSION/REPULSION */
688 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
689 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
690 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
691 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
692 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
693 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
695 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _fjsp_and_v2r8(velec,cutoff_mask);
699 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
700 velecsum = _fjsp_add_v2r8(velecsum,velec);
701 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
702 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
703 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
705 fscal = _fjsp_add_v2r8(felec,fvdw);
707 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
709 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
711 /* Update vectorial force */
712 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
713 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
714 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
716 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
717 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
718 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
726 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
729 /* REACTION-FIELD ELECTROSTATICS */
730 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
731 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
733 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
735 /* Update potential sum for this i atom from the interaction with this j atom. */
736 velec = _fjsp_and_v2r8(velec,cutoff_mask);
737 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
738 velecsum = _fjsp_add_v2r8(velecsum,velec);
742 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
744 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
746 /* Update vectorial force */
747 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
748 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
749 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
751 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
752 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
753 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
761 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
764 /* REACTION-FIELD ELECTROSTATICS */
765 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
766 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
768 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
770 /* Update potential sum for this i atom from the interaction with this j atom. */
771 velec = _fjsp_and_v2r8(velec,cutoff_mask);
772 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
773 velecsum = _fjsp_add_v2r8(velecsum,velec);
777 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
779 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
781 /* Update vectorial force */
782 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
783 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
784 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
786 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
787 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
788 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
796 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
799 /* REACTION-FIELD ELECTROSTATICS */
800 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
801 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
803 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
805 /* Update potential sum for this i atom from the interaction with this j atom. */
806 velec = _fjsp_and_v2r8(velec,cutoff_mask);
807 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
808 velecsum = _fjsp_add_v2r8(velecsum,velec);
812 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
814 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
816 /* Update vectorial force */
817 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
818 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
819 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
821 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
822 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
823 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
827 /**************************
828 * CALCULATE INTERACTIONS *
829 **************************/
831 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
834 /* REACTION-FIELD ELECTROSTATICS */
835 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
836 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
838 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
840 /* Update potential sum for this i atom from the interaction with this j atom. */
841 velec = _fjsp_and_v2r8(velec,cutoff_mask);
842 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
843 velecsum = _fjsp_add_v2r8(velecsum,velec);
847 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
849 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
851 /* Update vectorial force */
852 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
853 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
854 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
856 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
857 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
858 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
869 /* REACTION-FIELD ELECTROSTATICS */
870 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
871 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
873 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
875 /* Update potential sum for this i atom from the interaction with this j atom. */
876 velec = _fjsp_and_v2r8(velec,cutoff_mask);
877 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
878 velecsum = _fjsp_add_v2r8(velecsum,velec);
882 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
884 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
886 /* Update vectorial force */
887 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
888 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
889 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
891 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
892 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
893 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
901 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
904 /* REACTION-FIELD ELECTROSTATICS */
905 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
906 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
908 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
910 /* Update potential sum for this i atom from the interaction with this j atom. */
911 velec = _fjsp_and_v2r8(velec,cutoff_mask);
912 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
913 velecsum = _fjsp_add_v2r8(velecsum,velec);
917 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
919 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
921 /* Update vectorial force */
922 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
923 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
924 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
926 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
927 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
928 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
932 /**************************
933 * CALCULATE INTERACTIONS *
934 **************************/
936 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
939 /* REACTION-FIELD ELECTROSTATICS */
940 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
941 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
943 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
945 /* Update potential sum for this i atom from the interaction with this j atom. */
946 velec = _fjsp_and_v2r8(velec,cutoff_mask);
947 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
948 velecsum = _fjsp_add_v2r8(velecsum,velec);
952 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
954 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
956 /* Update vectorial force */
957 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
958 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
959 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
961 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
962 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
963 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
974 /* REACTION-FIELD ELECTROSTATICS */
975 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
976 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
978 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
980 /* Update potential sum for this i atom from the interaction with this j atom. */
981 velec = _fjsp_and_v2r8(velec,cutoff_mask);
982 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
983 velecsum = _fjsp_add_v2r8(velecsum,velec);
987 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
989 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
991 /* Update vectorial force */
992 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
993 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
994 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
996 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
997 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
998 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1002 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1004 /* Inner loop uses 369 flops */
1007 /* End of innermost loop */
1009 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1010 f+i_coord_offset,fshift+i_shift_offset);
1013 /* Update potential energies */
1014 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1015 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1017 /* Increment number of inner iterations */
1018 inneriter += j_index_end - j_index_start;
1020 /* Outer loop uses 20 flops */
1023 /* Increment number of outer iterations */
1026 /* Update outer/inner flops */
1028 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1031 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1032 * Electrostatics interaction: ReactionField
1033 * VdW interaction: LennardJones
1034 * Geometry: Water3-Water3
1035 * Calculate force/pot: Force
1038 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1039 (t_nblist * gmx_restrict nlist,
1040 rvec * gmx_restrict xx,
1041 rvec * gmx_restrict ff,
1042 t_forcerec * gmx_restrict fr,
1043 t_mdatoms * gmx_restrict mdatoms,
1044 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1045 t_nrnb * gmx_restrict nrnb)
1047 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1048 * just 0 for non-waters.
1049 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1050 * jnr indices corresponding to data put in the four positions in the SIMD register.
1052 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1053 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1055 int j_coord_offsetA,j_coord_offsetB;
1056 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1057 real rcutoff_scalar;
1058 real *shiftvec,*fshift,*x,*f;
1059 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1061 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1063 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1065 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1066 int vdwjidx0A,vdwjidx0B;
1067 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1068 int vdwjidx1A,vdwjidx1B;
1069 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1070 int vdwjidx2A,vdwjidx2B;
1071 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1072 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1073 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1074 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1075 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1076 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1077 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1078 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1079 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1080 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1081 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1084 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1087 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1088 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1089 _fjsp_v2r8 itab_tmp;
1090 _fjsp_v2r8 dummy_mask,cutoff_mask;
1091 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1092 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1093 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1100 jindex = nlist->jindex;
1102 shiftidx = nlist->shift;
1104 shiftvec = fr->shift_vec[0];
1105 fshift = fr->fshift[0];
1106 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1107 charge = mdatoms->chargeA;
1108 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1109 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1110 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1111 nvdwtype = fr->ntype;
1112 vdwparam = fr->nbfp;
1113 vdwtype = mdatoms->typeA;
1115 /* Setup water-specific parameters */
1116 inr = nlist->iinr[0];
1117 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1118 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1119 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1120 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1122 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1123 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1124 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1125 vdwjidx0A = 2*vdwtype[inr+0];
1126 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1127 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1128 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1129 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1130 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1131 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1132 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1133 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1134 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1135 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1136 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1138 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1139 rcutoff_scalar = fr->rcoulomb;
1140 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1141 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1143 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1144 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
1146 /* Avoid stupid compiler warnings */
1148 j_coord_offsetA = 0;
1149 j_coord_offsetB = 0;
1154 /* Start outer loop over neighborlists */
1155 for(iidx=0; iidx<nri; iidx++)
1157 /* Load shift vector for this list */
1158 i_shift_offset = DIM*shiftidx[iidx];
1160 /* Load limits for loop over neighbors */
1161 j_index_start = jindex[iidx];
1162 j_index_end = jindex[iidx+1];
1164 /* Get outer coordinate index */
1166 i_coord_offset = DIM*inr;
1168 /* Load i particle coords and add shift vector */
1169 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1172 fix0 = _fjsp_setzero_v2r8();
1173 fiy0 = _fjsp_setzero_v2r8();
1174 fiz0 = _fjsp_setzero_v2r8();
1175 fix1 = _fjsp_setzero_v2r8();
1176 fiy1 = _fjsp_setzero_v2r8();
1177 fiz1 = _fjsp_setzero_v2r8();
1178 fix2 = _fjsp_setzero_v2r8();
1179 fiy2 = _fjsp_setzero_v2r8();
1180 fiz2 = _fjsp_setzero_v2r8();
1182 /* Start inner kernel loop */
1183 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1186 /* Get j neighbor index, and coordinate index */
1188 jnrB = jjnr[jidx+1];
1189 j_coord_offsetA = DIM*jnrA;
1190 j_coord_offsetB = DIM*jnrB;
1192 /* load j atom coordinates */
1193 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1194 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1196 /* Calculate displacement vector */
1197 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1198 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1199 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1200 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1201 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1202 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1203 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1204 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1205 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1206 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1207 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1208 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1209 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1210 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1211 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1212 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1213 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1214 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1215 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1216 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1217 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1218 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1219 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1220 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1221 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1222 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1223 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1225 /* Calculate squared distance and things based on it */
1226 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1227 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1228 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1229 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1230 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1231 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1232 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1233 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1234 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1236 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1237 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1238 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1239 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1240 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1241 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1242 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1243 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1244 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1246 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1247 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1248 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1249 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1250 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1251 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1252 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1253 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1254 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1256 fjx0 = _fjsp_setzero_v2r8();
1257 fjy0 = _fjsp_setzero_v2r8();
1258 fjz0 = _fjsp_setzero_v2r8();
1259 fjx1 = _fjsp_setzero_v2r8();
1260 fjy1 = _fjsp_setzero_v2r8();
1261 fjz1 = _fjsp_setzero_v2r8();
1262 fjx2 = _fjsp_setzero_v2r8();
1263 fjy2 = _fjsp_setzero_v2r8();
1264 fjz2 = _fjsp_setzero_v2r8();
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1273 /* REACTION-FIELD ELECTROSTATICS */
1274 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1276 /* LENNARD-JONES DISPERSION/REPULSION */
1278 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1279 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1281 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1283 fscal = _fjsp_add_v2r8(felec,fvdw);
1285 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1287 /* Update vectorial force */
1288 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1289 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1290 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1292 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1293 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1294 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1298 /**************************
1299 * CALCULATE INTERACTIONS *
1300 **************************/
1302 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1305 /* REACTION-FIELD ELECTROSTATICS */
1306 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1308 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1312 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1314 /* Update vectorial force */
1315 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1316 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1317 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1319 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1320 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1321 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1325 /**************************
1326 * CALCULATE INTERACTIONS *
1327 **************************/
1329 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1332 /* REACTION-FIELD ELECTROSTATICS */
1333 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1335 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1339 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1341 /* Update vectorial force */
1342 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1343 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1344 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1346 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1347 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1348 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1352 /**************************
1353 * CALCULATE INTERACTIONS *
1354 **************************/
1356 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1359 /* REACTION-FIELD ELECTROSTATICS */
1360 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1362 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1366 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1368 /* Update vectorial force */
1369 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1370 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1371 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1373 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1374 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1375 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1379 /**************************
1380 * CALCULATE INTERACTIONS *
1381 **************************/
1383 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1386 /* REACTION-FIELD ELECTROSTATICS */
1387 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1389 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1393 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1395 /* Update vectorial force */
1396 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1397 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1398 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1400 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1401 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1402 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1406 /**************************
1407 * CALCULATE INTERACTIONS *
1408 **************************/
1410 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1413 /* REACTION-FIELD ELECTROSTATICS */
1414 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1416 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1420 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1422 /* Update vectorial force */
1423 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1424 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1425 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1427 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1428 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1429 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1433 /**************************
1434 * CALCULATE INTERACTIONS *
1435 **************************/
1437 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1440 /* REACTION-FIELD ELECTROSTATICS */
1441 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1443 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1447 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1449 /* Update vectorial force */
1450 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1451 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1452 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1454 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1455 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1456 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1464 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1467 /* REACTION-FIELD ELECTROSTATICS */
1468 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1470 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1474 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1476 /* Update vectorial force */
1477 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1478 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1479 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1481 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1482 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1483 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1494 /* REACTION-FIELD ELECTROSTATICS */
1495 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1497 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1501 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1503 /* Update vectorial force */
1504 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1505 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1506 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1508 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1509 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1510 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1514 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1516 /* Inner loop uses 304 flops */
1519 if(jidx<j_index_end)
1523 j_coord_offsetA = DIM*jnrA;
1525 /* load j atom coordinates */
1526 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1527 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1529 /* Calculate displacement vector */
1530 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1531 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1532 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1533 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1534 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1535 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1536 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1537 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1538 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1539 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1540 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1541 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1542 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1543 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1544 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1545 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1546 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1547 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1548 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1549 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1550 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1551 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1552 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1553 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1554 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1555 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1556 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1558 /* Calculate squared distance and things based on it */
1559 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1560 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1561 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1562 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1563 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1564 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1565 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1566 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1567 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1569 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1570 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1571 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1572 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1573 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1574 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1575 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1576 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1577 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1579 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1580 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1581 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1582 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1583 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1584 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1585 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1586 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1587 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1589 fjx0 = _fjsp_setzero_v2r8();
1590 fjy0 = _fjsp_setzero_v2r8();
1591 fjz0 = _fjsp_setzero_v2r8();
1592 fjx1 = _fjsp_setzero_v2r8();
1593 fjy1 = _fjsp_setzero_v2r8();
1594 fjz1 = _fjsp_setzero_v2r8();
1595 fjx2 = _fjsp_setzero_v2r8();
1596 fjy2 = _fjsp_setzero_v2r8();
1597 fjz2 = _fjsp_setzero_v2r8();
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1606 /* REACTION-FIELD ELECTROSTATICS */
1607 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1609 /* LENNARD-JONES DISPERSION/REPULSION */
1611 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1612 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1614 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1616 fscal = _fjsp_add_v2r8(felec,fvdw);
1618 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1620 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1622 /* Update vectorial force */
1623 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1624 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1625 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1627 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1628 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1629 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1640 /* REACTION-FIELD ELECTROSTATICS */
1641 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1643 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1647 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1649 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1651 /* Update vectorial force */
1652 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1653 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1654 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1656 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1657 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1658 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1662 /**************************
1663 * CALCULATE INTERACTIONS *
1664 **************************/
1666 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1669 /* REACTION-FIELD ELECTROSTATICS */
1670 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1672 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1676 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1678 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1680 /* Update vectorial force */
1681 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1682 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1683 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1685 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1686 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1687 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1691 /**************************
1692 * CALCULATE INTERACTIONS *
1693 **************************/
1695 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1698 /* REACTION-FIELD ELECTROSTATICS */
1699 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1701 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1705 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1707 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1709 /* Update vectorial force */
1710 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1711 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1712 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1714 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1715 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1716 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1727 /* REACTION-FIELD ELECTROSTATICS */
1728 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1730 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1734 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1736 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1738 /* Update vectorial force */
1739 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1740 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1741 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1743 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1744 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1745 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1756 /* REACTION-FIELD ELECTROSTATICS */
1757 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1759 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1763 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1765 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1767 /* Update vectorial force */
1768 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1769 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1770 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1772 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1773 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1774 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1778 /**************************
1779 * CALCULATE INTERACTIONS *
1780 **************************/
1782 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1785 /* REACTION-FIELD ELECTROSTATICS */
1786 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1788 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1792 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1794 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1796 /* Update vectorial force */
1797 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1798 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1799 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1801 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1802 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1803 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1807 /**************************
1808 * CALCULATE INTERACTIONS *
1809 **************************/
1811 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1814 /* REACTION-FIELD ELECTROSTATICS */
1815 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1817 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1821 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1823 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1825 /* Update vectorial force */
1826 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1827 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1828 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1830 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1831 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1832 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1843 /* REACTION-FIELD ELECTROSTATICS */
1844 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1846 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1850 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1852 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1854 /* Update vectorial force */
1855 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1856 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1857 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1859 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1860 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1861 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1865 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1867 /* Inner loop uses 304 flops */
1870 /* End of innermost loop */
1872 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1873 f+i_coord_offset,fshift+i_shift_offset);
1875 /* Increment number of inner iterations */
1876 inneriter += j_index_end - j_index_start;
1878 /* Outer loop uses 18 flops */
1881 /* Increment number of outer iterations */
1884 /* Update outer/inner flops */
1886 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);