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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_ElecRFCut_VdwLJSh_GeomW3W3_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_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;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
103 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
107 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
109 _fjsp_v2r8 dummy_mask,cutoff_mask;
110 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
111 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
112 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
126 charge = mdatoms->chargeA;
127 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
128 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
129 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
137 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
138 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
139 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
141 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
142 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
143 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
144 vdwjidx0A = 2*vdwtype[inr+0];
145 qq00 = _fjsp_mul_v2r8(iq0,jq0);
146 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
147 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
148 qq01 = _fjsp_mul_v2r8(iq0,jq1);
149 qq02 = _fjsp_mul_v2r8(iq0,jq2);
150 qq10 = _fjsp_mul_v2r8(iq1,jq0);
151 qq11 = _fjsp_mul_v2r8(iq1,jq1);
152 qq12 = _fjsp_mul_v2r8(iq1,jq2);
153 qq20 = _fjsp_mul_v2r8(iq2,jq0);
154 qq21 = _fjsp_mul_v2r8(iq2,jq1);
155 qq22 = _fjsp_mul_v2r8(iq2,jq2);
157 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
158 rcutoff_scalar = fr->rcoulomb;
159 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
160 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
162 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
163 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
165 /* Avoid stupid compiler warnings */
173 /* Start outer loop over neighborlists */
174 for(iidx=0; iidx<nri; iidx++)
176 /* Load shift vector for this list */
177 i_shift_offset = DIM*shiftidx[iidx];
179 /* Load limits for loop over neighbors */
180 j_index_start = jindex[iidx];
181 j_index_end = jindex[iidx+1];
183 /* Get outer coordinate index */
185 i_coord_offset = DIM*inr;
187 /* Load i particle coords and add shift vector */
188 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
191 fix0 = _fjsp_setzero_v2r8();
192 fiy0 = _fjsp_setzero_v2r8();
193 fiz0 = _fjsp_setzero_v2r8();
194 fix1 = _fjsp_setzero_v2r8();
195 fiy1 = _fjsp_setzero_v2r8();
196 fiz1 = _fjsp_setzero_v2r8();
197 fix2 = _fjsp_setzero_v2r8();
198 fiy2 = _fjsp_setzero_v2r8();
199 fiz2 = _fjsp_setzero_v2r8();
201 /* Reset potential sums */
202 velecsum = _fjsp_setzero_v2r8();
203 vvdwsum = _fjsp_setzero_v2r8();
205 /* Start inner kernel loop */
206 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
209 /* Get j neighbor index, and coordinate index */
212 j_coord_offsetA = DIM*jnrA;
213 j_coord_offsetB = DIM*jnrB;
215 /* load j atom coordinates */
216 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
217 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
219 /* Calculate displacement vector */
220 dx00 = _fjsp_sub_v2r8(ix0,jx0);
221 dy00 = _fjsp_sub_v2r8(iy0,jy0);
222 dz00 = _fjsp_sub_v2r8(iz0,jz0);
223 dx01 = _fjsp_sub_v2r8(ix0,jx1);
224 dy01 = _fjsp_sub_v2r8(iy0,jy1);
225 dz01 = _fjsp_sub_v2r8(iz0,jz1);
226 dx02 = _fjsp_sub_v2r8(ix0,jx2);
227 dy02 = _fjsp_sub_v2r8(iy0,jy2);
228 dz02 = _fjsp_sub_v2r8(iz0,jz2);
229 dx10 = _fjsp_sub_v2r8(ix1,jx0);
230 dy10 = _fjsp_sub_v2r8(iy1,jy0);
231 dz10 = _fjsp_sub_v2r8(iz1,jz0);
232 dx11 = _fjsp_sub_v2r8(ix1,jx1);
233 dy11 = _fjsp_sub_v2r8(iy1,jy1);
234 dz11 = _fjsp_sub_v2r8(iz1,jz1);
235 dx12 = _fjsp_sub_v2r8(ix1,jx2);
236 dy12 = _fjsp_sub_v2r8(iy1,jy2);
237 dz12 = _fjsp_sub_v2r8(iz1,jz2);
238 dx20 = _fjsp_sub_v2r8(ix2,jx0);
239 dy20 = _fjsp_sub_v2r8(iy2,jy0);
240 dz20 = _fjsp_sub_v2r8(iz2,jz0);
241 dx21 = _fjsp_sub_v2r8(ix2,jx1);
242 dy21 = _fjsp_sub_v2r8(iy2,jy1);
243 dz21 = _fjsp_sub_v2r8(iz2,jz1);
244 dx22 = _fjsp_sub_v2r8(ix2,jx2);
245 dy22 = _fjsp_sub_v2r8(iy2,jy2);
246 dz22 = _fjsp_sub_v2r8(iz2,jz2);
248 /* Calculate squared distance and things based on it */
249 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
250 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
251 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
252 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
253 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
254 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
255 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
256 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
257 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
259 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
260 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
261 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
262 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
263 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
264 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
265 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
266 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
267 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
269 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
270 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
271 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
272 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
273 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
274 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
275 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
276 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
277 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
279 fjx0 = _fjsp_setzero_v2r8();
280 fjy0 = _fjsp_setzero_v2r8();
281 fjz0 = _fjsp_setzero_v2r8();
282 fjx1 = _fjsp_setzero_v2r8();
283 fjy1 = _fjsp_setzero_v2r8();
284 fjz1 = _fjsp_setzero_v2r8();
285 fjx2 = _fjsp_setzero_v2r8();
286 fjy2 = _fjsp_setzero_v2r8();
287 fjz2 = _fjsp_setzero_v2r8();
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
296 /* REACTION-FIELD ELECTROSTATICS */
297 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
298 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
300 /* LENNARD-JONES DISPERSION/REPULSION */
302 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
303 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
304 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
305 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
306 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
307 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
309 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
311 /* Update potential sum for this i atom from the interaction with this j atom. */
312 velec = _fjsp_and_v2r8(velec,cutoff_mask);
313 velecsum = _fjsp_add_v2r8(velecsum,velec);
314 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
315 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
317 fscal = _fjsp_add_v2r8(felec,fvdw);
319 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
321 /* Update vectorial force */
322 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
323 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
324 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
326 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
327 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
328 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
339 /* REACTION-FIELD ELECTROSTATICS */
340 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
341 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
343 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velec = _fjsp_and_v2r8(velec,cutoff_mask);
347 velecsum = _fjsp_add_v2r8(velecsum,velec);
351 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
353 /* Update vectorial force */
354 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
355 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
356 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
358 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
359 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
360 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
371 /* REACTION-FIELD ELECTROSTATICS */
372 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
373 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
375 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velec = _fjsp_and_v2r8(velec,cutoff_mask);
379 velecsum = _fjsp_add_v2r8(velecsum,velec);
383 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
385 /* Update vectorial force */
386 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
387 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
388 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
390 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
391 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
392 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
403 /* REACTION-FIELD ELECTROSTATICS */
404 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
405 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
407 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _fjsp_and_v2r8(velec,cutoff_mask);
411 velecsum = _fjsp_add_v2r8(velecsum,velec);
415 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
417 /* Update vectorial force */
418 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
419 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
420 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
422 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
423 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
424 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
435 /* REACTION-FIELD ELECTROSTATICS */
436 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
437 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
439 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velec = _fjsp_and_v2r8(velec,cutoff_mask);
443 velecsum = _fjsp_add_v2r8(velecsum,velec);
447 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
449 /* Update vectorial force */
450 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
451 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
452 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
454 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
455 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
456 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
467 /* REACTION-FIELD ELECTROSTATICS */
468 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
469 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
471 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _fjsp_and_v2r8(velec,cutoff_mask);
475 velecsum = _fjsp_add_v2r8(velecsum,velec);
479 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
481 /* Update vectorial force */
482 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
483 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
484 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
486 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
487 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
488 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
499 /* REACTION-FIELD ELECTROSTATICS */
500 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
501 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
503 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _fjsp_and_v2r8(velec,cutoff_mask);
507 velecsum = _fjsp_add_v2r8(velecsum,velec);
511 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
513 /* Update vectorial force */
514 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
515 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
516 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
518 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
519 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
520 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
531 /* REACTION-FIELD ELECTROSTATICS */
532 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
533 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
535 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velec = _fjsp_and_v2r8(velec,cutoff_mask);
539 velecsum = _fjsp_add_v2r8(velecsum,velec);
543 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
545 /* Update vectorial force */
546 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
547 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
548 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
550 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
551 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
552 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
560 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
563 /* REACTION-FIELD ELECTROSTATICS */
564 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
565 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
567 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
569 /* Update potential sum for this i atom from the interaction with this j atom. */
570 velec = _fjsp_and_v2r8(velec,cutoff_mask);
571 velecsum = _fjsp_add_v2r8(velecsum,velec);
575 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
577 /* Update vectorial force */
578 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
579 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
580 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
582 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
583 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
584 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
588 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
590 /* Inner loop uses 369 flops */
597 j_coord_offsetA = DIM*jnrA;
599 /* load j atom coordinates */
600 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
601 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
603 /* Calculate displacement vector */
604 dx00 = _fjsp_sub_v2r8(ix0,jx0);
605 dy00 = _fjsp_sub_v2r8(iy0,jy0);
606 dz00 = _fjsp_sub_v2r8(iz0,jz0);
607 dx01 = _fjsp_sub_v2r8(ix0,jx1);
608 dy01 = _fjsp_sub_v2r8(iy0,jy1);
609 dz01 = _fjsp_sub_v2r8(iz0,jz1);
610 dx02 = _fjsp_sub_v2r8(ix0,jx2);
611 dy02 = _fjsp_sub_v2r8(iy0,jy2);
612 dz02 = _fjsp_sub_v2r8(iz0,jz2);
613 dx10 = _fjsp_sub_v2r8(ix1,jx0);
614 dy10 = _fjsp_sub_v2r8(iy1,jy0);
615 dz10 = _fjsp_sub_v2r8(iz1,jz0);
616 dx11 = _fjsp_sub_v2r8(ix1,jx1);
617 dy11 = _fjsp_sub_v2r8(iy1,jy1);
618 dz11 = _fjsp_sub_v2r8(iz1,jz1);
619 dx12 = _fjsp_sub_v2r8(ix1,jx2);
620 dy12 = _fjsp_sub_v2r8(iy1,jy2);
621 dz12 = _fjsp_sub_v2r8(iz1,jz2);
622 dx20 = _fjsp_sub_v2r8(ix2,jx0);
623 dy20 = _fjsp_sub_v2r8(iy2,jy0);
624 dz20 = _fjsp_sub_v2r8(iz2,jz0);
625 dx21 = _fjsp_sub_v2r8(ix2,jx1);
626 dy21 = _fjsp_sub_v2r8(iy2,jy1);
627 dz21 = _fjsp_sub_v2r8(iz2,jz1);
628 dx22 = _fjsp_sub_v2r8(ix2,jx2);
629 dy22 = _fjsp_sub_v2r8(iy2,jy2);
630 dz22 = _fjsp_sub_v2r8(iz2,jz2);
632 /* Calculate squared distance and things based on it */
633 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
634 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
635 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
636 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
637 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
638 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
639 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
640 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
641 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
643 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
644 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
645 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
646 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
647 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
648 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
649 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
650 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
651 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
653 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
654 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
655 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
656 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
657 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
658 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
659 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
660 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
661 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
663 fjx0 = _fjsp_setzero_v2r8();
664 fjy0 = _fjsp_setzero_v2r8();
665 fjz0 = _fjsp_setzero_v2r8();
666 fjx1 = _fjsp_setzero_v2r8();
667 fjy1 = _fjsp_setzero_v2r8();
668 fjz1 = _fjsp_setzero_v2r8();
669 fjx2 = _fjsp_setzero_v2r8();
670 fjy2 = _fjsp_setzero_v2r8();
671 fjz2 = _fjsp_setzero_v2r8();
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
677 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
680 /* REACTION-FIELD ELECTROSTATICS */
681 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
682 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
684 /* LENNARD-JONES DISPERSION/REPULSION */
686 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
687 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
688 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
689 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
690 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
691 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
693 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
695 /* Update potential sum for this i atom from the interaction with this j atom. */
696 velec = _fjsp_and_v2r8(velec,cutoff_mask);
697 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
698 velecsum = _fjsp_add_v2r8(velecsum,velec);
699 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
700 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
701 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
703 fscal = _fjsp_add_v2r8(felec,fvdw);
705 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
707 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
709 /* Update vectorial force */
710 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
711 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
712 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
714 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
715 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
716 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
727 /* REACTION-FIELD ELECTROSTATICS */
728 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
729 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
731 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
733 /* Update potential sum for this i atom from the interaction with this j atom. */
734 velec = _fjsp_and_v2r8(velec,cutoff_mask);
735 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
736 velecsum = _fjsp_add_v2r8(velecsum,velec);
740 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
742 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
744 /* Update vectorial force */
745 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
746 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
747 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
749 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
750 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
751 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
755 /**************************
756 * CALCULATE INTERACTIONS *
757 **************************/
759 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
762 /* REACTION-FIELD ELECTROSTATICS */
763 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
764 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
766 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
768 /* Update potential sum for this i atom from the interaction with this j atom. */
769 velec = _fjsp_and_v2r8(velec,cutoff_mask);
770 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
771 velecsum = _fjsp_add_v2r8(velecsum,velec);
775 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
777 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
779 /* Update vectorial force */
780 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
781 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
782 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
784 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
785 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
786 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
790 /**************************
791 * CALCULATE INTERACTIONS *
792 **************************/
794 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
797 /* REACTION-FIELD ELECTROSTATICS */
798 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
799 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
801 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _fjsp_and_v2r8(velec,cutoff_mask);
805 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
806 velecsum = _fjsp_add_v2r8(velecsum,velec);
810 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
812 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
814 /* Update vectorial force */
815 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
816 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
817 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
819 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
820 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
821 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
832 /* REACTION-FIELD ELECTROSTATICS */
833 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
834 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
836 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
838 /* Update potential sum for this i atom from the interaction with this j atom. */
839 velec = _fjsp_and_v2r8(velec,cutoff_mask);
840 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
841 velecsum = _fjsp_add_v2r8(velecsum,velec);
845 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
847 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
849 /* Update vectorial force */
850 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
851 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
852 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
854 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
855 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
856 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
867 /* REACTION-FIELD ELECTROSTATICS */
868 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
869 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
871 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
873 /* Update potential sum for this i atom from the interaction with this j atom. */
874 velec = _fjsp_and_v2r8(velec,cutoff_mask);
875 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
876 velecsum = _fjsp_add_v2r8(velecsum,velec);
880 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
882 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
884 /* Update vectorial force */
885 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
886 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
887 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
889 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
890 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
891 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
899 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
902 /* REACTION-FIELD ELECTROSTATICS */
903 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
904 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
906 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
908 /* Update potential sum for this i atom from the interaction with this j atom. */
909 velec = _fjsp_and_v2r8(velec,cutoff_mask);
910 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
911 velecsum = _fjsp_add_v2r8(velecsum,velec);
915 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
917 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
919 /* Update vectorial force */
920 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
921 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
922 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
924 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
925 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
926 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
930 /**************************
931 * CALCULATE INTERACTIONS *
932 **************************/
934 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
937 /* REACTION-FIELD ELECTROSTATICS */
938 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
939 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
941 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
943 /* Update potential sum for this i atom from the interaction with this j atom. */
944 velec = _fjsp_and_v2r8(velec,cutoff_mask);
945 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
946 velecsum = _fjsp_add_v2r8(velecsum,velec);
950 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
952 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
954 /* Update vectorial force */
955 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
956 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
957 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
959 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
960 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
961 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
972 /* REACTION-FIELD ELECTROSTATICS */
973 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
974 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
976 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
978 /* Update potential sum for this i atom from the interaction with this j atom. */
979 velec = _fjsp_and_v2r8(velec,cutoff_mask);
980 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
981 velecsum = _fjsp_add_v2r8(velecsum,velec);
985 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
987 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
989 /* Update vectorial force */
990 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
991 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
992 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
994 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
995 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
996 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1000 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1002 /* Inner loop uses 369 flops */
1005 /* End of innermost loop */
1007 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1008 f+i_coord_offset,fshift+i_shift_offset);
1011 /* Update potential energies */
1012 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1013 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1015 /* Increment number of inner iterations */
1016 inneriter += j_index_end - j_index_start;
1018 /* Outer loop uses 20 flops */
1021 /* Increment number of outer iterations */
1024 /* Update outer/inner flops */
1026 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1029 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1030 * Electrostatics interaction: ReactionField
1031 * VdW interaction: LennardJones
1032 * Geometry: Water3-Water3
1033 * Calculate force/pot: Force
1036 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1037 (t_nblist * gmx_restrict nlist,
1038 rvec * gmx_restrict xx,
1039 rvec * gmx_restrict ff,
1040 t_forcerec * gmx_restrict fr,
1041 t_mdatoms * gmx_restrict mdatoms,
1042 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1043 t_nrnb * gmx_restrict nrnb)
1045 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1046 * just 0 for non-waters.
1047 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1048 * jnr indices corresponding to data put in the four positions in the SIMD register.
1050 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1051 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1053 int j_coord_offsetA,j_coord_offsetB;
1054 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1055 real rcutoff_scalar;
1056 real *shiftvec,*fshift,*x,*f;
1057 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1059 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1061 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1063 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1064 int vdwjidx0A,vdwjidx0B;
1065 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1066 int vdwjidx1A,vdwjidx1B;
1067 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1068 int vdwjidx2A,vdwjidx2B;
1069 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1070 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1071 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1072 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1073 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1074 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1075 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1076 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1077 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1078 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1079 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1082 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1085 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1086 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1087 _fjsp_v2r8 itab_tmp;
1088 _fjsp_v2r8 dummy_mask,cutoff_mask;
1089 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1090 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1091 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1098 jindex = nlist->jindex;
1100 shiftidx = nlist->shift;
1102 shiftvec = fr->shift_vec[0];
1103 fshift = fr->fshift[0];
1104 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1105 charge = mdatoms->chargeA;
1106 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1107 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1108 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1109 nvdwtype = fr->ntype;
1110 vdwparam = fr->nbfp;
1111 vdwtype = mdatoms->typeA;
1113 /* Setup water-specific parameters */
1114 inr = nlist->iinr[0];
1115 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1116 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1117 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1118 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1120 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1121 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1122 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1123 vdwjidx0A = 2*vdwtype[inr+0];
1124 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1125 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1126 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1127 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1128 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1129 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1130 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1131 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1132 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1133 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1134 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1136 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1137 rcutoff_scalar = fr->rcoulomb;
1138 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1139 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1141 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1142 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
1144 /* Avoid stupid compiler warnings */
1146 j_coord_offsetA = 0;
1147 j_coord_offsetB = 0;
1152 /* Start outer loop over neighborlists */
1153 for(iidx=0; iidx<nri; iidx++)
1155 /* Load shift vector for this list */
1156 i_shift_offset = DIM*shiftidx[iidx];
1158 /* Load limits for loop over neighbors */
1159 j_index_start = jindex[iidx];
1160 j_index_end = jindex[iidx+1];
1162 /* Get outer coordinate index */
1164 i_coord_offset = DIM*inr;
1166 /* Load i particle coords and add shift vector */
1167 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1170 fix0 = _fjsp_setzero_v2r8();
1171 fiy0 = _fjsp_setzero_v2r8();
1172 fiz0 = _fjsp_setzero_v2r8();
1173 fix1 = _fjsp_setzero_v2r8();
1174 fiy1 = _fjsp_setzero_v2r8();
1175 fiz1 = _fjsp_setzero_v2r8();
1176 fix2 = _fjsp_setzero_v2r8();
1177 fiy2 = _fjsp_setzero_v2r8();
1178 fiz2 = _fjsp_setzero_v2r8();
1180 /* Start inner kernel loop */
1181 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1184 /* Get j neighbor index, and coordinate index */
1186 jnrB = jjnr[jidx+1];
1187 j_coord_offsetA = DIM*jnrA;
1188 j_coord_offsetB = DIM*jnrB;
1190 /* load j atom coordinates */
1191 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1192 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1194 /* Calculate displacement vector */
1195 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1196 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1197 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1198 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1199 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1200 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1201 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1202 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1203 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1204 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1205 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1206 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1207 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1208 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1209 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1210 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1211 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1212 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1213 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1214 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1215 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1216 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1217 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1218 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1219 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1220 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1221 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1223 /* Calculate squared distance and things based on it */
1224 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1225 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1226 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1227 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1228 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1229 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1230 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1231 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1232 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1234 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1235 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1236 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1237 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1238 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1239 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1240 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1241 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1242 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1244 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1245 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1246 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1247 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1248 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1249 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1250 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1251 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1252 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1254 fjx0 = _fjsp_setzero_v2r8();
1255 fjy0 = _fjsp_setzero_v2r8();
1256 fjz0 = _fjsp_setzero_v2r8();
1257 fjx1 = _fjsp_setzero_v2r8();
1258 fjy1 = _fjsp_setzero_v2r8();
1259 fjz1 = _fjsp_setzero_v2r8();
1260 fjx2 = _fjsp_setzero_v2r8();
1261 fjy2 = _fjsp_setzero_v2r8();
1262 fjz2 = _fjsp_setzero_v2r8();
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1271 /* REACTION-FIELD ELECTROSTATICS */
1272 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1274 /* LENNARD-JONES DISPERSION/REPULSION */
1276 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1277 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1279 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1281 fscal = _fjsp_add_v2r8(felec,fvdw);
1283 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1285 /* Update vectorial force */
1286 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1287 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1288 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1290 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1291 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1292 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1296 /**************************
1297 * CALCULATE INTERACTIONS *
1298 **************************/
1300 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1303 /* REACTION-FIELD ELECTROSTATICS */
1304 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1306 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1310 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1312 /* Update vectorial force */
1313 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1314 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1315 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1317 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1318 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1319 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1323 /**************************
1324 * CALCULATE INTERACTIONS *
1325 **************************/
1327 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1330 /* REACTION-FIELD ELECTROSTATICS */
1331 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1333 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1337 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1339 /* Update vectorial force */
1340 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1341 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1342 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1344 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1345 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1346 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1350 /**************************
1351 * CALCULATE INTERACTIONS *
1352 **************************/
1354 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1357 /* REACTION-FIELD ELECTROSTATICS */
1358 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1360 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1364 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1366 /* Update vectorial force */
1367 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1368 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1369 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1371 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1372 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1373 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1384 /* REACTION-FIELD ELECTROSTATICS */
1385 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1387 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1391 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1393 /* Update vectorial force */
1394 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1395 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1396 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1398 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1399 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1400 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1404 /**************************
1405 * CALCULATE INTERACTIONS *
1406 **************************/
1408 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1411 /* REACTION-FIELD ELECTROSTATICS */
1412 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1414 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1418 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1420 /* Update vectorial force */
1421 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1422 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1423 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1425 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1426 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1427 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1431 /**************************
1432 * CALCULATE INTERACTIONS *
1433 **************************/
1435 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1438 /* REACTION-FIELD ELECTROSTATICS */
1439 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1441 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1445 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1447 /* Update vectorial force */
1448 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1449 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1450 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1452 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1453 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1454 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1458 /**************************
1459 * CALCULATE INTERACTIONS *
1460 **************************/
1462 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1465 /* REACTION-FIELD ELECTROSTATICS */
1466 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1468 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1472 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1474 /* Update vectorial force */
1475 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1476 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1477 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1479 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1480 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1481 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1489 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1492 /* REACTION-FIELD ELECTROSTATICS */
1493 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1495 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1499 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1501 /* Update vectorial force */
1502 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1503 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1504 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1506 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1507 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1508 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1512 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1514 /* Inner loop uses 304 flops */
1517 if(jidx<j_index_end)
1521 j_coord_offsetA = DIM*jnrA;
1523 /* load j atom coordinates */
1524 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1525 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1527 /* Calculate displacement vector */
1528 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1529 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1530 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1531 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1532 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1533 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1534 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1535 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1536 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1537 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1538 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1539 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1540 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1541 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1542 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1543 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1544 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1545 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1546 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1547 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1548 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1549 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1550 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1551 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1552 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1553 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1554 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1556 /* Calculate squared distance and things based on it */
1557 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1558 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1559 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1560 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1561 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1562 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1563 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1564 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1565 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1567 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1568 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1569 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1570 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1571 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1572 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1573 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1574 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1575 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1577 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1578 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1579 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1580 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1581 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1582 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1583 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1584 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1585 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1587 fjx0 = _fjsp_setzero_v2r8();
1588 fjy0 = _fjsp_setzero_v2r8();
1589 fjz0 = _fjsp_setzero_v2r8();
1590 fjx1 = _fjsp_setzero_v2r8();
1591 fjy1 = _fjsp_setzero_v2r8();
1592 fjz1 = _fjsp_setzero_v2r8();
1593 fjx2 = _fjsp_setzero_v2r8();
1594 fjy2 = _fjsp_setzero_v2r8();
1595 fjz2 = _fjsp_setzero_v2r8();
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1601 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1604 /* REACTION-FIELD ELECTROSTATICS */
1605 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1607 /* LENNARD-JONES DISPERSION/REPULSION */
1609 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1610 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1612 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1614 fscal = _fjsp_add_v2r8(felec,fvdw);
1616 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1618 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1620 /* Update vectorial force */
1621 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1622 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1623 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1625 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1626 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1627 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1631 /**************************
1632 * CALCULATE INTERACTIONS *
1633 **************************/
1635 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1638 /* REACTION-FIELD ELECTROSTATICS */
1639 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1641 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1645 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1647 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1649 /* Update vectorial force */
1650 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1651 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1652 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1654 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1655 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1656 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1660 /**************************
1661 * CALCULATE INTERACTIONS *
1662 **************************/
1664 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1667 /* REACTION-FIELD ELECTROSTATICS */
1668 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1670 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1674 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1676 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1678 /* Update vectorial force */
1679 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1680 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1681 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1683 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1684 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1685 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1689 /**************************
1690 * CALCULATE INTERACTIONS *
1691 **************************/
1693 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1696 /* REACTION-FIELD ELECTROSTATICS */
1697 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1699 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1703 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1705 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1707 /* Update vectorial force */
1708 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1709 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1710 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1712 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1713 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1714 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1725 /* REACTION-FIELD ELECTROSTATICS */
1726 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1728 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1732 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1734 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1736 /* Update vectorial force */
1737 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1738 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1739 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1741 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1742 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1743 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1747 /**************************
1748 * CALCULATE INTERACTIONS *
1749 **************************/
1751 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1754 /* REACTION-FIELD ELECTROSTATICS */
1755 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1757 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1761 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1763 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1765 /* Update vectorial force */
1766 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1767 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1768 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1770 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1771 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1772 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1776 /**************************
1777 * CALCULATE INTERACTIONS *
1778 **************************/
1780 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1783 /* REACTION-FIELD ELECTROSTATICS */
1784 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1786 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1790 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1792 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1794 /* Update vectorial force */
1795 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1796 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1797 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1799 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1800 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1801 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1805 /**************************
1806 * CALCULATE INTERACTIONS *
1807 **************************/
1809 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1812 /* REACTION-FIELD ELECTROSTATICS */
1813 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1815 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1819 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1821 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1823 /* Update vectorial force */
1824 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1825 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1826 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1828 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1829 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1830 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1834 /**************************
1835 * CALCULATE INTERACTIONS *
1836 **************************/
1838 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1841 /* REACTION-FIELD ELECTROSTATICS */
1842 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1844 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1848 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1850 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1852 /* Update vectorial force */
1853 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1854 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1855 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1857 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1858 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1859 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1863 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1865 /* Inner loop uses 304 flops */
1868 /* End of innermost loop */
1870 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1871 f+i_coord_offset,fshift+i_shift_offset);
1873 /* Increment number of inner iterations */
1874 inneriter += j_index_end - j_index_start;
1876 /* Outer loop uses 18 flops */
1879 /* Increment number of outer iterations */
1882 /* Update outer/inner flops */
1884 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);