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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_GeomW4W4_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 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 int vdwjidx3A,vdwjidx3B;
94 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
99 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
102 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
103 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
104 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
105 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
108 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
112 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
114 _fjsp_v2r8 dummy_mask,cutoff_mask;
115 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
116 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
117 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
131 charge = mdatoms->chargeA;
132 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
133 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
134 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
142 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
143 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
147 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
148 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
149 vdwjidx0A = 2*vdwtype[inr+0];
150 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
151 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
152 qq11 = _fjsp_mul_v2r8(iq1,jq1);
153 qq12 = _fjsp_mul_v2r8(iq1,jq2);
154 qq13 = _fjsp_mul_v2r8(iq1,jq3);
155 qq21 = _fjsp_mul_v2r8(iq2,jq1);
156 qq22 = _fjsp_mul_v2r8(iq2,jq2);
157 qq23 = _fjsp_mul_v2r8(iq2,jq3);
158 qq31 = _fjsp_mul_v2r8(iq3,jq1);
159 qq32 = _fjsp_mul_v2r8(iq3,jq2);
160 qq33 = _fjsp_mul_v2r8(iq3,jq3);
162 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
163 rcutoff_scalar = fr->rcoulomb;
164 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
165 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
167 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
168 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
170 /* Avoid stupid compiler warnings */
178 /* Start outer loop over neighborlists */
179 for(iidx=0; iidx<nri; iidx++)
181 /* Load shift vector for this list */
182 i_shift_offset = DIM*shiftidx[iidx];
184 /* Load limits for loop over neighbors */
185 j_index_start = jindex[iidx];
186 j_index_end = jindex[iidx+1];
188 /* Get outer coordinate index */
190 i_coord_offset = DIM*inr;
192 /* Load i particle coords and add shift vector */
193 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
196 fix0 = _fjsp_setzero_v2r8();
197 fiy0 = _fjsp_setzero_v2r8();
198 fiz0 = _fjsp_setzero_v2r8();
199 fix1 = _fjsp_setzero_v2r8();
200 fiy1 = _fjsp_setzero_v2r8();
201 fiz1 = _fjsp_setzero_v2r8();
202 fix2 = _fjsp_setzero_v2r8();
203 fiy2 = _fjsp_setzero_v2r8();
204 fiz2 = _fjsp_setzero_v2r8();
205 fix3 = _fjsp_setzero_v2r8();
206 fiy3 = _fjsp_setzero_v2r8();
207 fiz3 = _fjsp_setzero_v2r8();
209 /* Reset potential sums */
210 velecsum = _fjsp_setzero_v2r8();
211 vvdwsum = _fjsp_setzero_v2r8();
213 /* Start inner kernel loop */
214 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
217 /* Get j neighbor index, and coordinate index */
220 j_coord_offsetA = DIM*jnrA;
221 j_coord_offsetB = DIM*jnrB;
223 /* load j atom coordinates */
224 gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
225 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
226 &jy2,&jz2,&jx3,&jy3,&jz3);
228 /* Calculate displacement vector */
229 dx00 = _fjsp_sub_v2r8(ix0,jx0);
230 dy00 = _fjsp_sub_v2r8(iy0,jy0);
231 dz00 = _fjsp_sub_v2r8(iz0,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 dx13 = _fjsp_sub_v2r8(ix1,jx3);
239 dy13 = _fjsp_sub_v2r8(iy1,jy3);
240 dz13 = _fjsp_sub_v2r8(iz1,jz3);
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);
247 dx23 = _fjsp_sub_v2r8(ix2,jx3);
248 dy23 = _fjsp_sub_v2r8(iy2,jy3);
249 dz23 = _fjsp_sub_v2r8(iz2,jz3);
250 dx31 = _fjsp_sub_v2r8(ix3,jx1);
251 dy31 = _fjsp_sub_v2r8(iy3,jy1);
252 dz31 = _fjsp_sub_v2r8(iz3,jz1);
253 dx32 = _fjsp_sub_v2r8(ix3,jx2);
254 dy32 = _fjsp_sub_v2r8(iy3,jy2);
255 dz32 = _fjsp_sub_v2r8(iz3,jz2);
256 dx33 = _fjsp_sub_v2r8(ix3,jx3);
257 dy33 = _fjsp_sub_v2r8(iy3,jy3);
258 dz33 = _fjsp_sub_v2r8(iz3,jz3);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
262 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
263 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
264 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
265 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
266 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
267 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
268 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
269 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
270 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
272 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
273 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
274 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
275 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
276 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
277 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
278 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
279 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
280 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
282 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
283 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
284 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
285 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
286 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
287 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
288 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
289 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
290 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
291 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
293 fjx0 = _fjsp_setzero_v2r8();
294 fjy0 = _fjsp_setzero_v2r8();
295 fjz0 = _fjsp_setzero_v2r8();
296 fjx1 = _fjsp_setzero_v2r8();
297 fjy1 = _fjsp_setzero_v2r8();
298 fjz1 = _fjsp_setzero_v2r8();
299 fjx2 = _fjsp_setzero_v2r8();
300 fjy2 = _fjsp_setzero_v2r8();
301 fjz2 = _fjsp_setzero_v2r8();
302 fjx3 = _fjsp_setzero_v2r8();
303 fjy3 = _fjsp_setzero_v2r8();
304 fjz3 = _fjsp_setzero_v2r8();
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
313 /* LENNARD-JONES DISPERSION/REPULSION */
315 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
316 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
317 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
318 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
319 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
320 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
322 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
326 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
330 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
332 /* Update vectorial force */
333 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
334 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
335 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
337 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
338 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
339 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
350 /* REACTION-FIELD ELECTROSTATICS */
351 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
352 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
354 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velec = _fjsp_and_v2r8(velec,cutoff_mask);
358 velecsum = _fjsp_add_v2r8(velecsum,velec);
362 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
364 /* Update vectorial force */
365 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
366 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
367 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
369 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
370 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
371 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
384 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
386 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velec = _fjsp_and_v2r8(velec,cutoff_mask);
390 velecsum = _fjsp_add_v2r8(velecsum,velec);
394 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
396 /* Update vectorial force */
397 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
398 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
399 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
401 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
402 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
403 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
416 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
418 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velec = _fjsp_and_v2r8(velec,cutoff_mask);
422 velecsum = _fjsp_add_v2r8(velecsum,velec);
426 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
428 /* Update vectorial force */
429 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
430 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
431 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
433 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
434 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
435 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
446 /* REACTION-FIELD ELECTROSTATICS */
447 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
448 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
450 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velec = _fjsp_and_v2r8(velec,cutoff_mask);
454 velecsum = _fjsp_add_v2r8(velecsum,velec);
458 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
460 /* Update vectorial force */
461 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
462 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
463 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
465 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
466 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
467 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
478 /* REACTION-FIELD ELECTROSTATICS */
479 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
480 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
482 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velec = _fjsp_and_v2r8(velec,cutoff_mask);
486 velecsum = _fjsp_add_v2r8(velecsum,velec);
490 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
492 /* Update vectorial force */
493 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
494 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
495 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
497 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
498 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
499 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
510 /* REACTION-FIELD ELECTROSTATICS */
511 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
512 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
514 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _fjsp_and_v2r8(velec,cutoff_mask);
518 velecsum = _fjsp_add_v2r8(velecsum,velec);
522 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
524 /* Update vectorial force */
525 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
526 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
527 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
529 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
530 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
531 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
542 /* REACTION-FIELD ELECTROSTATICS */
543 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
544 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
546 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _fjsp_and_v2r8(velec,cutoff_mask);
550 velecsum = _fjsp_add_v2r8(velecsum,velec);
554 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
556 /* Update vectorial force */
557 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
558 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
559 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
561 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
562 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
563 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
574 /* REACTION-FIELD ELECTROSTATICS */
575 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
576 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
578 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _fjsp_and_v2r8(velec,cutoff_mask);
582 velecsum = _fjsp_add_v2r8(velecsum,velec);
586 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
588 /* Update vectorial force */
589 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
590 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
591 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
593 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
594 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
595 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
606 /* REACTION-FIELD ELECTROSTATICS */
607 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
608 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
610 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velec = _fjsp_and_v2r8(velec,cutoff_mask);
614 velecsum = _fjsp_add_v2r8(velecsum,velec);
618 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
620 /* Update vectorial force */
621 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
622 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
623 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
625 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
626 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
627 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
631 gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
633 /* Inner loop uses 398 flops */
640 j_coord_offsetA = DIM*jnrA;
642 /* load j atom coordinates */
643 gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
644 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
645 &jy2,&jz2,&jx3,&jy3,&jz3);
647 /* Calculate displacement vector */
648 dx00 = _fjsp_sub_v2r8(ix0,jx0);
649 dy00 = _fjsp_sub_v2r8(iy0,jy0);
650 dz00 = _fjsp_sub_v2r8(iz0,jz0);
651 dx11 = _fjsp_sub_v2r8(ix1,jx1);
652 dy11 = _fjsp_sub_v2r8(iy1,jy1);
653 dz11 = _fjsp_sub_v2r8(iz1,jz1);
654 dx12 = _fjsp_sub_v2r8(ix1,jx2);
655 dy12 = _fjsp_sub_v2r8(iy1,jy2);
656 dz12 = _fjsp_sub_v2r8(iz1,jz2);
657 dx13 = _fjsp_sub_v2r8(ix1,jx3);
658 dy13 = _fjsp_sub_v2r8(iy1,jy3);
659 dz13 = _fjsp_sub_v2r8(iz1,jz3);
660 dx21 = _fjsp_sub_v2r8(ix2,jx1);
661 dy21 = _fjsp_sub_v2r8(iy2,jy1);
662 dz21 = _fjsp_sub_v2r8(iz2,jz1);
663 dx22 = _fjsp_sub_v2r8(ix2,jx2);
664 dy22 = _fjsp_sub_v2r8(iy2,jy2);
665 dz22 = _fjsp_sub_v2r8(iz2,jz2);
666 dx23 = _fjsp_sub_v2r8(ix2,jx3);
667 dy23 = _fjsp_sub_v2r8(iy2,jy3);
668 dz23 = _fjsp_sub_v2r8(iz2,jz3);
669 dx31 = _fjsp_sub_v2r8(ix3,jx1);
670 dy31 = _fjsp_sub_v2r8(iy3,jy1);
671 dz31 = _fjsp_sub_v2r8(iz3,jz1);
672 dx32 = _fjsp_sub_v2r8(ix3,jx2);
673 dy32 = _fjsp_sub_v2r8(iy3,jy2);
674 dz32 = _fjsp_sub_v2r8(iz3,jz2);
675 dx33 = _fjsp_sub_v2r8(ix3,jx3);
676 dy33 = _fjsp_sub_v2r8(iy3,jy3);
677 dz33 = _fjsp_sub_v2r8(iz3,jz3);
679 /* Calculate squared distance and things based on it */
680 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
681 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
682 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
683 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
684 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
685 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
686 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
687 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
688 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
689 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
691 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
692 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
693 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
694 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
695 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
696 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
697 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
698 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
699 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
701 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
702 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
703 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
704 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
705 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
706 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
707 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
708 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
709 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
710 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
712 fjx0 = _fjsp_setzero_v2r8();
713 fjy0 = _fjsp_setzero_v2r8();
714 fjz0 = _fjsp_setzero_v2r8();
715 fjx1 = _fjsp_setzero_v2r8();
716 fjy1 = _fjsp_setzero_v2r8();
717 fjz1 = _fjsp_setzero_v2r8();
718 fjx2 = _fjsp_setzero_v2r8();
719 fjy2 = _fjsp_setzero_v2r8();
720 fjz2 = _fjsp_setzero_v2r8();
721 fjx3 = _fjsp_setzero_v2r8();
722 fjy3 = _fjsp_setzero_v2r8();
723 fjz3 = _fjsp_setzero_v2r8();
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
732 /* LENNARD-JONES DISPERSION/REPULSION */
734 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
735 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
736 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
737 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
738 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
739 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
741 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
745 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
746 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
750 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
752 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
754 /* Update vectorial force */
755 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
756 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
757 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
759 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
760 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
761 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
765 /**************************
766 * CALCULATE INTERACTIONS *
767 **************************/
769 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
772 /* REACTION-FIELD ELECTROSTATICS */
773 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
774 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
776 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
778 /* Update potential sum for this i atom from the interaction with this j atom. */
779 velec = _fjsp_and_v2r8(velec,cutoff_mask);
780 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
781 velecsum = _fjsp_add_v2r8(velecsum,velec);
785 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
787 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
789 /* Update vectorial force */
790 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
791 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
792 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
794 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
795 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
796 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
804 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
807 /* REACTION-FIELD ELECTROSTATICS */
808 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
809 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
811 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 velec = _fjsp_and_v2r8(velec,cutoff_mask);
815 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
816 velecsum = _fjsp_add_v2r8(velecsum,velec);
820 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
822 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
824 /* Update vectorial force */
825 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
826 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
827 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
829 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
830 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
831 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
842 /* REACTION-FIELD ELECTROSTATICS */
843 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
844 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
846 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
848 /* Update potential sum for this i atom from the interaction with this j atom. */
849 velec = _fjsp_and_v2r8(velec,cutoff_mask);
850 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
851 velecsum = _fjsp_add_v2r8(velecsum,velec);
855 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
857 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
859 /* Update vectorial force */
860 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
861 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
862 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
864 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
865 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
866 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
870 /**************************
871 * CALCULATE INTERACTIONS *
872 **************************/
874 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
877 /* REACTION-FIELD ELECTROSTATICS */
878 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
879 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
881 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
883 /* Update potential sum for this i atom from the interaction with this j atom. */
884 velec = _fjsp_and_v2r8(velec,cutoff_mask);
885 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
886 velecsum = _fjsp_add_v2r8(velecsum,velec);
890 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
892 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
894 /* Update vectorial force */
895 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
896 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
897 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
899 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
900 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
901 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
912 /* REACTION-FIELD ELECTROSTATICS */
913 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
914 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
916 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
918 /* Update potential sum for this i atom from the interaction with this j atom. */
919 velec = _fjsp_and_v2r8(velec,cutoff_mask);
920 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
921 velecsum = _fjsp_add_v2r8(velecsum,velec);
925 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
927 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
929 /* Update vectorial force */
930 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
931 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
932 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
934 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
935 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
936 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
940 /**************************
941 * CALCULATE INTERACTIONS *
942 **************************/
944 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
947 /* REACTION-FIELD ELECTROSTATICS */
948 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
949 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
951 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
953 /* Update potential sum for this i atom from the interaction with this j atom. */
954 velec = _fjsp_and_v2r8(velec,cutoff_mask);
955 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
956 velecsum = _fjsp_add_v2r8(velecsum,velec);
960 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
962 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
964 /* Update vectorial force */
965 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
966 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
967 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
969 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
970 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
971 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
982 /* REACTION-FIELD ELECTROSTATICS */
983 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
984 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
986 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
988 /* Update potential sum for this i atom from the interaction with this j atom. */
989 velec = _fjsp_and_v2r8(velec,cutoff_mask);
990 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
991 velecsum = _fjsp_add_v2r8(velecsum,velec);
995 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
997 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
999 /* Update vectorial force */
1000 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1001 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1002 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1004 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1005 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1006 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1017 /* REACTION-FIELD ELECTROSTATICS */
1018 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
1019 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1021 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1023 /* Update potential sum for this i atom from the interaction with this j atom. */
1024 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1025 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1026 velecsum = _fjsp_add_v2r8(velecsum,velec);
1030 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1032 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1034 /* Update vectorial force */
1035 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1036 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1037 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1039 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1040 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1041 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1049 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1052 /* REACTION-FIELD ELECTROSTATICS */
1053 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
1054 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1056 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1060 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1061 velecsum = _fjsp_add_v2r8(velecsum,velec);
1065 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1067 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1069 /* Update vectorial force */
1070 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1071 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1072 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1074 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1075 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1076 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1080 gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1082 /* Inner loop uses 398 flops */
1085 /* End of innermost loop */
1087 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1088 f+i_coord_offset,fshift+i_shift_offset);
1091 /* Update potential energies */
1092 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1093 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1095 /* Increment number of inner iterations */
1096 inneriter += j_index_end - j_index_start;
1098 /* Outer loop uses 26 flops */
1101 /* Increment number of outer iterations */
1104 /* Update outer/inner flops */
1106 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*398);
1109 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sparc64_hpc_ace_double
1110 * Electrostatics interaction: ReactionField
1111 * VdW interaction: LennardJones
1112 * Geometry: Water4-Water4
1113 * Calculate force/pot: Force
1116 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sparc64_hpc_ace_double
1117 (t_nblist * gmx_restrict nlist,
1118 rvec * gmx_restrict xx,
1119 rvec * gmx_restrict ff,
1120 t_forcerec * gmx_restrict fr,
1121 t_mdatoms * gmx_restrict mdatoms,
1122 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1123 t_nrnb * gmx_restrict nrnb)
1125 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1126 * just 0 for non-waters.
1127 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1128 * jnr indices corresponding to data put in the four positions in the SIMD register.
1130 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1131 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1133 int j_coord_offsetA,j_coord_offsetB;
1134 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1135 real rcutoff_scalar;
1136 real *shiftvec,*fshift,*x,*f;
1137 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1139 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1141 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1143 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1145 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1146 int vdwjidx0A,vdwjidx0B;
1147 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1148 int vdwjidx1A,vdwjidx1B;
1149 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1150 int vdwjidx2A,vdwjidx2B;
1151 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1152 int vdwjidx3A,vdwjidx3B;
1153 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1154 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1155 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1156 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1157 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1158 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1159 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1160 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1161 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1162 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1163 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1164 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1167 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1170 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1171 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1172 _fjsp_v2r8 itab_tmp;
1173 _fjsp_v2r8 dummy_mask,cutoff_mask;
1174 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1175 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1176 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1183 jindex = nlist->jindex;
1185 shiftidx = nlist->shift;
1187 shiftvec = fr->shift_vec[0];
1188 fshift = fr->fshift[0];
1189 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1190 charge = mdatoms->chargeA;
1191 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1192 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1193 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1194 nvdwtype = fr->ntype;
1195 vdwparam = fr->nbfp;
1196 vdwtype = mdatoms->typeA;
1198 /* Setup water-specific parameters */
1199 inr = nlist->iinr[0];
1200 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1201 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1202 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1203 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1205 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1206 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1207 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
1208 vdwjidx0A = 2*vdwtype[inr+0];
1209 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1210 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1211 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1212 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1213 qq13 = _fjsp_mul_v2r8(iq1,jq3);
1214 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1215 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1216 qq23 = _fjsp_mul_v2r8(iq2,jq3);
1217 qq31 = _fjsp_mul_v2r8(iq3,jq1);
1218 qq32 = _fjsp_mul_v2r8(iq3,jq2);
1219 qq33 = _fjsp_mul_v2r8(iq3,jq3);
1221 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1222 rcutoff_scalar = fr->rcoulomb;
1223 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1224 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1226 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1227 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
1229 /* Avoid stupid compiler warnings */
1231 j_coord_offsetA = 0;
1232 j_coord_offsetB = 0;
1237 /* Start outer loop over neighborlists */
1238 for(iidx=0; iidx<nri; iidx++)
1240 /* Load shift vector for this list */
1241 i_shift_offset = DIM*shiftidx[iidx];
1243 /* Load limits for loop over neighbors */
1244 j_index_start = jindex[iidx];
1245 j_index_end = jindex[iidx+1];
1247 /* Get outer coordinate index */
1249 i_coord_offset = DIM*inr;
1251 /* Load i particle coords and add shift vector */
1252 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1253 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1255 fix0 = _fjsp_setzero_v2r8();
1256 fiy0 = _fjsp_setzero_v2r8();
1257 fiz0 = _fjsp_setzero_v2r8();
1258 fix1 = _fjsp_setzero_v2r8();
1259 fiy1 = _fjsp_setzero_v2r8();
1260 fiz1 = _fjsp_setzero_v2r8();
1261 fix2 = _fjsp_setzero_v2r8();
1262 fiy2 = _fjsp_setzero_v2r8();
1263 fiz2 = _fjsp_setzero_v2r8();
1264 fix3 = _fjsp_setzero_v2r8();
1265 fiy3 = _fjsp_setzero_v2r8();
1266 fiz3 = _fjsp_setzero_v2r8();
1268 /* Start inner kernel loop */
1269 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1272 /* Get j neighbor index, and coordinate index */
1274 jnrB = jjnr[jidx+1];
1275 j_coord_offsetA = DIM*jnrA;
1276 j_coord_offsetB = DIM*jnrB;
1278 /* load j atom coordinates */
1279 gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1280 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1281 &jy2,&jz2,&jx3,&jy3,&jz3);
1283 /* Calculate displacement vector */
1284 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1285 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1286 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1287 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1288 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1289 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1290 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1291 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1292 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1293 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1294 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1295 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1296 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1297 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1298 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1299 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1300 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1301 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1302 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1303 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1304 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1305 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1306 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1307 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1308 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1309 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1310 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1311 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1312 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1313 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1315 /* Calculate squared distance and things based on it */
1316 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1317 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1318 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1319 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1320 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1321 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1322 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1323 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1324 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1325 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1327 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1328 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1329 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1330 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1331 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1332 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1333 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1334 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1335 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1337 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
1338 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1339 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1340 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1341 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1342 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1343 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1344 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1345 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1346 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1348 fjx0 = _fjsp_setzero_v2r8();
1349 fjy0 = _fjsp_setzero_v2r8();
1350 fjz0 = _fjsp_setzero_v2r8();
1351 fjx1 = _fjsp_setzero_v2r8();
1352 fjy1 = _fjsp_setzero_v2r8();
1353 fjz1 = _fjsp_setzero_v2r8();
1354 fjx2 = _fjsp_setzero_v2r8();
1355 fjy2 = _fjsp_setzero_v2r8();
1356 fjz2 = _fjsp_setzero_v2r8();
1357 fjx3 = _fjsp_setzero_v2r8();
1358 fjy3 = _fjsp_setzero_v2r8();
1359 fjz3 = _fjsp_setzero_v2r8();
1361 /**************************
1362 * CALCULATE INTERACTIONS *
1363 **************************/
1365 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1368 /* LENNARD-JONES DISPERSION/REPULSION */
1370 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1371 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1373 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1377 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1379 /* Update vectorial force */
1380 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1381 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1382 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1384 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1385 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1386 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1397 /* REACTION-FIELD ELECTROSTATICS */
1398 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1400 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1404 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1406 /* Update vectorial force */
1407 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1408 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1409 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1411 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1412 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1413 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1417 /**************************
1418 * CALCULATE INTERACTIONS *
1419 **************************/
1421 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1424 /* REACTION-FIELD ELECTROSTATICS */
1425 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1427 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1431 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1433 /* Update vectorial force */
1434 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1435 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1436 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1438 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1439 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1440 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1444 /**************************
1445 * CALCULATE INTERACTIONS *
1446 **************************/
1448 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1451 /* REACTION-FIELD ELECTROSTATICS */
1452 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1454 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1458 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1460 /* Update vectorial force */
1461 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1462 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1463 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1465 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1466 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1467 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1471 /**************************
1472 * CALCULATE INTERACTIONS *
1473 **************************/
1475 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1478 /* REACTION-FIELD ELECTROSTATICS */
1479 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1481 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1485 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1487 /* Update vectorial force */
1488 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1489 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1490 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1492 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1493 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1494 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1498 /**************************
1499 * CALCULATE INTERACTIONS *
1500 **************************/
1502 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1505 /* REACTION-FIELD ELECTROSTATICS */
1506 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1508 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1512 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1514 /* Update vectorial force */
1515 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1516 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1517 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1519 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1520 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1521 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1525 /**************************
1526 * CALCULATE INTERACTIONS *
1527 **************************/
1529 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1532 /* REACTION-FIELD ELECTROSTATICS */
1533 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1535 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1539 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1541 /* Update vectorial force */
1542 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1543 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1544 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1546 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1547 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1548 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1556 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1559 /* REACTION-FIELD ELECTROSTATICS */
1560 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1562 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1566 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1568 /* Update vectorial force */
1569 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1570 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1571 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1573 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1574 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1575 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1579 /**************************
1580 * CALCULATE INTERACTIONS *
1581 **************************/
1583 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1586 /* REACTION-FIELD ELECTROSTATICS */
1587 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1589 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1593 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1595 /* Update vectorial force */
1596 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1597 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1598 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1600 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1601 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1602 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1606 /**************************
1607 * CALCULATE INTERACTIONS *
1608 **************************/
1610 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1613 /* REACTION-FIELD ELECTROSTATICS */
1614 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1616 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1620 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1622 /* Update vectorial force */
1623 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1624 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1625 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1627 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1628 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1629 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1633 gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1635 /* Inner loop uses 333 flops */
1638 if(jidx<j_index_end)
1642 j_coord_offsetA = DIM*jnrA;
1644 /* load j atom coordinates */
1645 gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1646 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1647 &jy2,&jz2,&jx3,&jy3,&jz3);
1649 /* Calculate displacement vector */
1650 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1651 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1652 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1653 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1654 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1655 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1656 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1657 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1658 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1659 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1660 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1661 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1662 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1663 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1664 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1665 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1666 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1667 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1668 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1669 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1670 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1671 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1672 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1673 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1674 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1675 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1676 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1677 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1678 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1679 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1681 /* Calculate squared distance and things based on it */
1682 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1683 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1684 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1685 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1686 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1687 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1688 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1689 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1690 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1691 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1693 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1694 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1695 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1696 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1697 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1698 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1699 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1700 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1701 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1703 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
1704 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1705 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1706 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1707 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1708 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1709 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1710 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1711 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1712 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1714 fjx0 = _fjsp_setzero_v2r8();
1715 fjy0 = _fjsp_setzero_v2r8();
1716 fjz0 = _fjsp_setzero_v2r8();
1717 fjx1 = _fjsp_setzero_v2r8();
1718 fjy1 = _fjsp_setzero_v2r8();
1719 fjz1 = _fjsp_setzero_v2r8();
1720 fjx2 = _fjsp_setzero_v2r8();
1721 fjy2 = _fjsp_setzero_v2r8();
1722 fjz2 = _fjsp_setzero_v2r8();
1723 fjx3 = _fjsp_setzero_v2r8();
1724 fjy3 = _fjsp_setzero_v2r8();
1725 fjz3 = _fjsp_setzero_v2r8();
1727 /**************************
1728 * CALCULATE INTERACTIONS *
1729 **************************/
1731 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1734 /* LENNARD-JONES DISPERSION/REPULSION */
1736 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1737 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1739 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1743 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1745 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1747 /* Update vectorial force */
1748 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1749 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1750 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1752 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1753 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1754 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1758 /**************************
1759 * CALCULATE INTERACTIONS *
1760 **************************/
1762 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1765 /* REACTION-FIELD ELECTROSTATICS */
1766 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1768 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1772 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1774 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1776 /* Update vectorial force */
1777 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1778 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1779 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1781 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1782 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1783 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1787 /**************************
1788 * CALCULATE INTERACTIONS *
1789 **************************/
1791 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1794 /* REACTION-FIELD ELECTROSTATICS */
1795 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1797 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1801 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1803 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1805 /* Update vectorial force */
1806 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1807 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1808 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1810 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1811 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1812 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1823 /* REACTION-FIELD ELECTROSTATICS */
1824 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1826 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1830 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1832 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1834 /* Update vectorial force */
1835 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1836 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1837 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1839 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1840 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1841 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1845 /**************************
1846 * CALCULATE INTERACTIONS *
1847 **************************/
1849 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1852 /* REACTION-FIELD ELECTROSTATICS */
1853 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1855 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1859 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1861 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1863 /* Update vectorial force */
1864 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1865 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1866 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1868 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1869 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1870 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1874 /**************************
1875 * CALCULATE INTERACTIONS *
1876 **************************/
1878 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1881 /* REACTION-FIELD ELECTROSTATICS */
1882 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1884 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1888 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1890 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1892 /* Update vectorial force */
1893 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1894 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1895 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1897 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1898 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1899 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1903 /**************************
1904 * CALCULATE INTERACTIONS *
1905 **************************/
1907 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1910 /* REACTION-FIELD ELECTROSTATICS */
1911 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1913 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1917 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1919 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1921 /* Update vectorial force */
1922 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1923 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1924 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1926 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1927 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1928 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1932 /**************************
1933 * CALCULATE INTERACTIONS *
1934 **************************/
1936 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1939 /* REACTION-FIELD ELECTROSTATICS */
1940 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1942 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1946 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1948 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1950 /* Update vectorial force */
1951 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1952 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1953 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1955 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1956 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1957 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1961 /**************************
1962 * CALCULATE INTERACTIONS *
1963 **************************/
1965 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1968 /* REACTION-FIELD ELECTROSTATICS */
1969 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1971 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1975 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1977 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1979 /* Update vectorial force */
1980 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1981 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1982 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1984 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1985 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1986 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1990 /**************************
1991 * CALCULATE INTERACTIONS *
1992 **************************/
1994 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1997 /* REACTION-FIELD ELECTROSTATICS */
1998 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
2000 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
2004 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2006 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2008 /* Update vectorial force */
2009 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
2010 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2011 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2013 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2014 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2015 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2019 gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2021 /* Inner loop uses 333 flops */
2024 /* End of innermost loop */
2026 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2027 f+i_coord_offset,fshift+i_shift_offset);
2029 /* Increment number of inner iterations */
2030 inneriter += j_index_end - j_index_start;
2032 /* Outer loop uses 24 flops */
2035 /* Increment number of outer iterations */
2038 /* Update outer/inner flops */
2040 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*333);