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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: LennardJones
55 * Geometry: Water3-Water3
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 int vdwjidx1A,vdwjidx1B;
90 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
95 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
96 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
109 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
110 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
111 real rswitch_scalar,d_scalar;
113 _fjsp_v2r8 dummy_mask,cutoff_mask;
114 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
115 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
116 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
130 charge = mdatoms->chargeA;
131 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
132 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
133 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+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 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
146 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
147 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 qq00 = _fjsp_mul_v2r8(iq0,jq0);
150 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
151 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
152 qq01 = _fjsp_mul_v2r8(iq0,jq1);
153 qq02 = _fjsp_mul_v2r8(iq0,jq2);
154 qq10 = _fjsp_mul_v2r8(iq1,jq0);
155 qq11 = _fjsp_mul_v2r8(iq1,jq1);
156 qq12 = _fjsp_mul_v2r8(iq1,jq2);
157 qq20 = _fjsp_mul_v2r8(iq2,jq0);
158 qq21 = _fjsp_mul_v2r8(iq2,jq1);
159 qq22 = _fjsp_mul_v2r8(iq2,jq2);
161 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
162 rcutoff_scalar = fr->rcoulomb;
163 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
164 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
166 rswitch_scalar = fr->rvdw_switch;
167 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
168 /* Setup switch parameters */
169 d_scalar = rcutoff_scalar-rswitch_scalar;
170 d = gmx_fjsp_set1_v2r8(d_scalar);
171 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
172 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
173 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
174 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
175 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
176 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
178 /* Avoid stupid compiler warnings */
186 /* Start outer loop over neighborlists */
187 for(iidx=0; iidx<nri; iidx++)
189 /* Load shift vector for this list */
190 i_shift_offset = DIM*shiftidx[iidx];
192 /* Load limits for loop over neighbors */
193 j_index_start = jindex[iidx];
194 j_index_end = jindex[iidx+1];
196 /* Get outer coordinate index */
198 i_coord_offset = DIM*inr;
200 /* Load i particle coords and add shift vector */
201 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
202 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
204 fix0 = _fjsp_setzero_v2r8();
205 fiy0 = _fjsp_setzero_v2r8();
206 fiz0 = _fjsp_setzero_v2r8();
207 fix1 = _fjsp_setzero_v2r8();
208 fiy1 = _fjsp_setzero_v2r8();
209 fiz1 = _fjsp_setzero_v2r8();
210 fix2 = _fjsp_setzero_v2r8();
211 fiy2 = _fjsp_setzero_v2r8();
212 fiz2 = _fjsp_setzero_v2r8();
214 /* Reset potential sums */
215 velecsum = _fjsp_setzero_v2r8();
216 vvdwsum = _fjsp_setzero_v2r8();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
222 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
228 /* load j atom coordinates */
229 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
230 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
232 /* Calculate displacement vector */
233 dx00 = _fjsp_sub_v2r8(ix0,jx0);
234 dy00 = _fjsp_sub_v2r8(iy0,jy0);
235 dz00 = _fjsp_sub_v2r8(iz0,jz0);
236 dx01 = _fjsp_sub_v2r8(ix0,jx1);
237 dy01 = _fjsp_sub_v2r8(iy0,jy1);
238 dz01 = _fjsp_sub_v2r8(iz0,jz1);
239 dx02 = _fjsp_sub_v2r8(ix0,jx2);
240 dy02 = _fjsp_sub_v2r8(iy0,jy2);
241 dz02 = _fjsp_sub_v2r8(iz0,jz2);
242 dx10 = _fjsp_sub_v2r8(ix1,jx0);
243 dy10 = _fjsp_sub_v2r8(iy1,jy0);
244 dz10 = _fjsp_sub_v2r8(iz1,jz0);
245 dx11 = _fjsp_sub_v2r8(ix1,jx1);
246 dy11 = _fjsp_sub_v2r8(iy1,jy1);
247 dz11 = _fjsp_sub_v2r8(iz1,jz1);
248 dx12 = _fjsp_sub_v2r8(ix1,jx2);
249 dy12 = _fjsp_sub_v2r8(iy1,jy2);
250 dz12 = _fjsp_sub_v2r8(iz1,jz2);
251 dx20 = _fjsp_sub_v2r8(ix2,jx0);
252 dy20 = _fjsp_sub_v2r8(iy2,jy0);
253 dz20 = _fjsp_sub_v2r8(iz2,jz0);
254 dx21 = _fjsp_sub_v2r8(ix2,jx1);
255 dy21 = _fjsp_sub_v2r8(iy2,jy1);
256 dz21 = _fjsp_sub_v2r8(iz2,jz1);
257 dx22 = _fjsp_sub_v2r8(ix2,jx2);
258 dy22 = _fjsp_sub_v2r8(iy2,jy2);
259 dz22 = _fjsp_sub_v2r8(iz2,jz2);
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
263 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
264 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
265 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
266 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
267 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
268 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
269 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
270 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
272 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
273 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
274 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
275 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
276 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
277 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
278 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
279 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
280 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
282 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
283 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
284 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
285 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
286 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
287 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
288 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
289 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
290 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
292 fjx0 = _fjsp_setzero_v2r8();
293 fjy0 = _fjsp_setzero_v2r8();
294 fjz0 = _fjsp_setzero_v2r8();
295 fjx1 = _fjsp_setzero_v2r8();
296 fjy1 = _fjsp_setzero_v2r8();
297 fjz1 = _fjsp_setzero_v2r8();
298 fjx2 = _fjsp_setzero_v2r8();
299 fjy2 = _fjsp_setzero_v2r8();
300 fjz2 = _fjsp_setzero_v2r8();
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
309 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
313 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
315 /* LENNARD-JONES DISPERSION/REPULSION */
317 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
318 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
319 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
320 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
321 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
323 d = _fjsp_sub_v2r8(r00,rswitch);
324 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
325 d2 = _fjsp_mul_v2r8(d,d);
326 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
328 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
330 /* Evaluate switch function */
331 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
332 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
333 vvdw = _fjsp_mul_v2r8(vvdw,sw);
334 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velec = _fjsp_and_v2r8(velec,cutoff_mask);
338 velecsum = _fjsp_add_v2r8(velecsum,velec);
339 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
340 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
342 fscal = _fjsp_add_v2r8(felec,fvdw);
344 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
346 /* Update vectorial force */
347 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
348 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
349 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
351 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
352 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
353 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
366 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
368 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _fjsp_and_v2r8(velec,cutoff_mask);
372 velecsum = _fjsp_add_v2r8(velecsum,velec);
376 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
378 /* Update vectorial force */
379 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
380 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
381 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
383 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
384 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
385 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
393 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
396 /* REACTION-FIELD ELECTROSTATICS */
397 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
398 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
400 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velec = _fjsp_and_v2r8(velec,cutoff_mask);
404 velecsum = _fjsp_add_v2r8(velecsum,velec);
408 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
410 /* Update vectorial force */
411 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
412 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
413 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
415 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
416 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
417 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
428 /* REACTION-FIELD ELECTROSTATICS */
429 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
430 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
432 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velec = _fjsp_and_v2r8(velec,cutoff_mask);
436 velecsum = _fjsp_add_v2r8(velecsum,velec);
440 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
442 /* Update vectorial force */
443 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
444 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
445 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
447 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
448 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
449 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
453 /**************************
454 * CALCULATE INTERACTIONS *
455 **************************/
457 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
460 /* REACTION-FIELD ELECTROSTATICS */
461 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
462 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
464 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velec = _fjsp_and_v2r8(velec,cutoff_mask);
468 velecsum = _fjsp_add_v2r8(velecsum,velec);
472 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
474 /* Update vectorial force */
475 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
476 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
477 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
479 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
480 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
481 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
492 /* REACTION-FIELD ELECTROSTATICS */
493 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
494 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
496 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velec = _fjsp_and_v2r8(velec,cutoff_mask);
500 velecsum = _fjsp_add_v2r8(velecsum,velec);
504 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
506 /* Update vectorial force */
507 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
508 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
509 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
511 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
512 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
513 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
517 /**************************
518 * CALCULATE INTERACTIONS *
519 **************************/
521 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
524 /* REACTION-FIELD ELECTROSTATICS */
525 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
526 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
528 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _fjsp_and_v2r8(velec,cutoff_mask);
532 velecsum = _fjsp_add_v2r8(velecsum,velec);
536 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
538 /* Update vectorial force */
539 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
540 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
541 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
543 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
544 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
545 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
556 /* REACTION-FIELD ELECTROSTATICS */
557 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
558 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
560 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velec = _fjsp_and_v2r8(velec,cutoff_mask);
564 velecsum = _fjsp_add_v2r8(velecsum,velec);
568 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
570 /* Update vectorial force */
571 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
572 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
573 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
575 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
576 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
577 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
588 /* REACTION-FIELD ELECTROSTATICS */
589 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
590 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
592 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velec = _fjsp_and_v2r8(velec,cutoff_mask);
596 velecsum = _fjsp_add_v2r8(velecsum,velec);
600 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
602 /* Update vectorial force */
603 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
604 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
605 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
607 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
608 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
609 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
613 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
615 /* Inner loop uses 385 flops */
622 j_coord_offsetA = DIM*jnrA;
624 /* load j atom coordinates */
625 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
626 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
628 /* Calculate displacement vector */
629 dx00 = _fjsp_sub_v2r8(ix0,jx0);
630 dy00 = _fjsp_sub_v2r8(iy0,jy0);
631 dz00 = _fjsp_sub_v2r8(iz0,jz0);
632 dx01 = _fjsp_sub_v2r8(ix0,jx1);
633 dy01 = _fjsp_sub_v2r8(iy0,jy1);
634 dz01 = _fjsp_sub_v2r8(iz0,jz1);
635 dx02 = _fjsp_sub_v2r8(ix0,jx2);
636 dy02 = _fjsp_sub_v2r8(iy0,jy2);
637 dz02 = _fjsp_sub_v2r8(iz0,jz2);
638 dx10 = _fjsp_sub_v2r8(ix1,jx0);
639 dy10 = _fjsp_sub_v2r8(iy1,jy0);
640 dz10 = _fjsp_sub_v2r8(iz1,jz0);
641 dx11 = _fjsp_sub_v2r8(ix1,jx1);
642 dy11 = _fjsp_sub_v2r8(iy1,jy1);
643 dz11 = _fjsp_sub_v2r8(iz1,jz1);
644 dx12 = _fjsp_sub_v2r8(ix1,jx2);
645 dy12 = _fjsp_sub_v2r8(iy1,jy2);
646 dz12 = _fjsp_sub_v2r8(iz1,jz2);
647 dx20 = _fjsp_sub_v2r8(ix2,jx0);
648 dy20 = _fjsp_sub_v2r8(iy2,jy0);
649 dz20 = _fjsp_sub_v2r8(iz2,jz0);
650 dx21 = _fjsp_sub_v2r8(ix2,jx1);
651 dy21 = _fjsp_sub_v2r8(iy2,jy1);
652 dz21 = _fjsp_sub_v2r8(iz2,jz1);
653 dx22 = _fjsp_sub_v2r8(ix2,jx2);
654 dy22 = _fjsp_sub_v2r8(iy2,jy2);
655 dz22 = _fjsp_sub_v2r8(iz2,jz2);
657 /* Calculate squared distance and things based on it */
658 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
659 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
660 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
661 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
662 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
663 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
664 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
665 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
666 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
668 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
669 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
670 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
671 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
672 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
673 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
674 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
675 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
676 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
678 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
679 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
680 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
681 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
682 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
683 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
684 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
685 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
686 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
688 fjx0 = _fjsp_setzero_v2r8();
689 fjy0 = _fjsp_setzero_v2r8();
690 fjz0 = _fjsp_setzero_v2r8();
691 fjx1 = _fjsp_setzero_v2r8();
692 fjy1 = _fjsp_setzero_v2r8();
693 fjz1 = _fjsp_setzero_v2r8();
694 fjx2 = _fjsp_setzero_v2r8();
695 fjy2 = _fjsp_setzero_v2r8();
696 fjz2 = _fjsp_setzero_v2r8();
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
705 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
707 /* REACTION-FIELD ELECTROSTATICS */
708 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
709 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
711 /* LENNARD-JONES DISPERSION/REPULSION */
713 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
714 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
715 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
716 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
717 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
719 d = _fjsp_sub_v2r8(r00,rswitch);
720 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
721 d2 = _fjsp_mul_v2r8(d,d);
722 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
724 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
726 /* Evaluate switch function */
727 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
728 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
729 vvdw = _fjsp_mul_v2r8(vvdw,sw);
730 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _fjsp_and_v2r8(velec,cutoff_mask);
734 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
735 velecsum = _fjsp_add_v2r8(velecsum,velec);
736 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
737 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
738 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
740 fscal = _fjsp_add_v2r8(felec,fvdw);
742 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
744 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
746 /* Update vectorial force */
747 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
748 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
749 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
751 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
752 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
753 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
761 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
764 /* REACTION-FIELD ELECTROSTATICS */
765 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
766 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
768 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
770 /* Update potential sum for this i atom from the interaction with this j atom. */
771 velec = _fjsp_and_v2r8(velec,cutoff_mask);
772 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
773 velecsum = _fjsp_add_v2r8(velecsum,velec);
777 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
779 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
781 /* Update vectorial force */
782 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
783 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
784 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
786 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
787 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
788 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
796 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
799 /* REACTION-FIELD ELECTROSTATICS */
800 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
801 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
803 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
805 /* Update potential sum for this i atom from the interaction with this j atom. */
806 velec = _fjsp_and_v2r8(velec,cutoff_mask);
807 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
808 velecsum = _fjsp_add_v2r8(velecsum,velec);
812 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
814 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
816 /* Update vectorial force */
817 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
818 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
819 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
821 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
822 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
823 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
827 /**************************
828 * CALCULATE INTERACTIONS *
829 **************************/
831 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
834 /* REACTION-FIELD ELECTROSTATICS */
835 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
836 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
838 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
840 /* Update potential sum for this i atom from the interaction with this j atom. */
841 velec = _fjsp_and_v2r8(velec,cutoff_mask);
842 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
843 velecsum = _fjsp_add_v2r8(velecsum,velec);
847 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
849 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
851 /* Update vectorial force */
852 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
853 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
854 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
856 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
857 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
858 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
869 /* REACTION-FIELD ELECTROSTATICS */
870 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
871 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
873 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
875 /* Update potential sum for this i atom from the interaction with this j atom. */
876 velec = _fjsp_and_v2r8(velec,cutoff_mask);
877 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
878 velecsum = _fjsp_add_v2r8(velecsum,velec);
882 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
884 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
886 /* Update vectorial force */
887 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
888 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
889 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
891 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
892 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
893 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
901 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
904 /* REACTION-FIELD ELECTROSTATICS */
905 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
906 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
908 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
910 /* Update potential sum for this i atom from the interaction with this j atom. */
911 velec = _fjsp_and_v2r8(velec,cutoff_mask);
912 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
913 velecsum = _fjsp_add_v2r8(velecsum,velec);
917 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
919 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
921 /* Update vectorial force */
922 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
923 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
924 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
926 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
927 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
928 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
932 /**************************
933 * CALCULATE INTERACTIONS *
934 **************************/
936 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
939 /* REACTION-FIELD ELECTROSTATICS */
940 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
941 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
943 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
945 /* Update potential sum for this i atom from the interaction with this j atom. */
946 velec = _fjsp_and_v2r8(velec,cutoff_mask);
947 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
948 velecsum = _fjsp_add_v2r8(velecsum,velec);
952 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
954 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
956 /* Update vectorial force */
957 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
958 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
959 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
961 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
962 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
963 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
974 /* REACTION-FIELD ELECTROSTATICS */
975 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
976 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
978 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
980 /* Update potential sum for this i atom from the interaction with this j atom. */
981 velec = _fjsp_and_v2r8(velec,cutoff_mask);
982 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
983 velecsum = _fjsp_add_v2r8(velecsum,velec);
987 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
989 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
991 /* Update vectorial force */
992 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
993 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
994 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
996 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
997 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
998 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1009 /* REACTION-FIELD ELECTROSTATICS */
1010 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
1011 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1013 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1015 /* Update potential sum for this i atom from the interaction with this j atom. */
1016 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1017 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1018 velecsum = _fjsp_add_v2r8(velecsum,velec);
1022 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1024 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1026 /* Update vectorial force */
1027 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1028 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1029 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1031 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1032 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1033 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1037 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1039 /* Inner loop uses 385 flops */
1042 /* End of innermost loop */
1044 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1045 f+i_coord_offset,fshift+i_shift_offset);
1048 /* Update potential energies */
1049 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1050 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1052 /* Increment number of inner iterations */
1053 inneriter += j_index_end - j_index_start;
1055 /* Outer loop uses 20 flops */
1058 /* Increment number of outer iterations */
1061 /* Update outer/inner flops */
1063 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*385);
1066 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sparc64_hpc_ace_double
1067 * Electrostatics interaction: ReactionField
1068 * VdW interaction: LennardJones
1069 * Geometry: Water3-Water3
1070 * Calculate force/pot: Force
1073 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sparc64_hpc_ace_double
1074 (t_nblist * gmx_restrict nlist,
1075 rvec * gmx_restrict xx,
1076 rvec * gmx_restrict ff,
1077 t_forcerec * gmx_restrict fr,
1078 t_mdatoms * gmx_restrict mdatoms,
1079 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1080 t_nrnb * gmx_restrict nrnb)
1082 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1083 * just 0 for non-waters.
1084 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1085 * jnr indices corresponding to data put in the four positions in the SIMD register.
1087 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1088 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1090 int j_coord_offsetA,j_coord_offsetB;
1091 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1092 real rcutoff_scalar;
1093 real *shiftvec,*fshift,*x,*f;
1094 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1096 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1098 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1100 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1101 int vdwjidx0A,vdwjidx0B;
1102 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1103 int vdwjidx1A,vdwjidx1B;
1104 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1105 int vdwjidx2A,vdwjidx2B;
1106 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1107 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1108 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1109 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1110 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1111 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1112 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1113 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1114 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1115 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1116 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1119 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1122 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1123 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1124 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1125 real rswitch_scalar,d_scalar;
1126 _fjsp_v2r8 itab_tmp;
1127 _fjsp_v2r8 dummy_mask,cutoff_mask;
1128 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1129 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1130 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1137 jindex = nlist->jindex;
1139 shiftidx = nlist->shift;
1141 shiftvec = fr->shift_vec[0];
1142 fshift = fr->fshift[0];
1143 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1144 charge = mdatoms->chargeA;
1145 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1146 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1147 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1148 nvdwtype = fr->ntype;
1149 vdwparam = fr->nbfp;
1150 vdwtype = mdatoms->typeA;
1152 /* Setup water-specific parameters */
1153 inr = nlist->iinr[0];
1154 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1155 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1156 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1159 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1160 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1161 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1162 vdwjidx0A = 2*vdwtype[inr+0];
1163 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1164 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1165 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1166 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1167 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1168 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1169 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1170 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1171 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1172 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1173 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1175 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1176 rcutoff_scalar = fr->rcoulomb;
1177 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1178 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1180 rswitch_scalar = fr->rvdw_switch;
1181 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
1182 /* Setup switch parameters */
1183 d_scalar = rcutoff_scalar-rswitch_scalar;
1184 d = gmx_fjsp_set1_v2r8(d_scalar);
1185 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
1186 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1187 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1188 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
1189 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1190 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1192 /* Avoid stupid compiler warnings */
1194 j_coord_offsetA = 0;
1195 j_coord_offsetB = 0;
1200 /* Start outer loop over neighborlists */
1201 for(iidx=0; iidx<nri; iidx++)
1203 /* Load shift vector for this list */
1204 i_shift_offset = DIM*shiftidx[iidx];
1206 /* Load limits for loop over neighbors */
1207 j_index_start = jindex[iidx];
1208 j_index_end = jindex[iidx+1];
1210 /* Get outer coordinate index */
1212 i_coord_offset = DIM*inr;
1214 /* Load i particle coords and add shift vector */
1215 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1216 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1218 fix0 = _fjsp_setzero_v2r8();
1219 fiy0 = _fjsp_setzero_v2r8();
1220 fiz0 = _fjsp_setzero_v2r8();
1221 fix1 = _fjsp_setzero_v2r8();
1222 fiy1 = _fjsp_setzero_v2r8();
1223 fiz1 = _fjsp_setzero_v2r8();
1224 fix2 = _fjsp_setzero_v2r8();
1225 fiy2 = _fjsp_setzero_v2r8();
1226 fiz2 = _fjsp_setzero_v2r8();
1228 /* Start inner kernel loop */
1229 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1232 /* Get j neighbor index, and coordinate index */
1234 jnrB = jjnr[jidx+1];
1235 j_coord_offsetA = DIM*jnrA;
1236 j_coord_offsetB = DIM*jnrB;
1238 /* load j atom coordinates */
1239 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1240 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1242 /* Calculate displacement vector */
1243 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1244 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1245 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1246 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1247 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1248 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1249 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1250 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1251 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1252 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1253 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1254 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1255 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1256 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1257 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1258 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1259 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1260 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1261 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1262 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1263 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1264 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1265 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1266 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1267 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1268 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1269 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1271 /* Calculate squared distance and things based on it */
1272 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1273 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1274 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1275 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1276 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1277 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1278 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1279 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1280 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1282 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1283 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1284 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1285 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1286 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1287 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1288 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1289 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1290 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1292 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1293 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1294 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1295 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1296 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1297 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1298 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1299 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1300 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1302 fjx0 = _fjsp_setzero_v2r8();
1303 fjy0 = _fjsp_setzero_v2r8();
1304 fjz0 = _fjsp_setzero_v2r8();
1305 fjx1 = _fjsp_setzero_v2r8();
1306 fjy1 = _fjsp_setzero_v2r8();
1307 fjz1 = _fjsp_setzero_v2r8();
1308 fjx2 = _fjsp_setzero_v2r8();
1309 fjy2 = _fjsp_setzero_v2r8();
1310 fjz2 = _fjsp_setzero_v2r8();
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1319 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1321 /* REACTION-FIELD ELECTROSTATICS */
1322 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1324 /* LENNARD-JONES DISPERSION/REPULSION */
1326 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1327 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
1328 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1329 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1330 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1332 d = _fjsp_sub_v2r8(r00,rswitch);
1333 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1334 d2 = _fjsp_mul_v2r8(d,d);
1335 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1337 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1339 /* Evaluate switch function */
1340 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1341 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1342 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1344 fscal = _fjsp_add_v2r8(felec,fvdw);
1346 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1348 /* Update vectorial force */
1349 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1350 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1351 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1353 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1354 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1355 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1359 /**************************
1360 * CALCULATE INTERACTIONS *
1361 **************************/
1363 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1366 /* REACTION-FIELD ELECTROSTATICS */
1367 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1369 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1373 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1375 /* Update vectorial force */
1376 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1377 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1378 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1380 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1381 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1382 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1386 /**************************
1387 * CALCULATE INTERACTIONS *
1388 **************************/
1390 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1393 /* REACTION-FIELD ELECTROSTATICS */
1394 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1396 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1400 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1402 /* Update vectorial force */
1403 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1404 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1405 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1407 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1408 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1409 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1420 /* REACTION-FIELD ELECTROSTATICS */
1421 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1423 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1427 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1429 /* Update vectorial force */
1430 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1431 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1432 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1434 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1435 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1436 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1447 /* REACTION-FIELD ELECTROSTATICS */
1448 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1450 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1454 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1456 /* Update vectorial force */
1457 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1458 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1459 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1461 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1462 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1463 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1471 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1474 /* REACTION-FIELD ELECTROSTATICS */
1475 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1477 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1481 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1483 /* Update vectorial force */
1484 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1485 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1486 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1488 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1489 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1490 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1494 /**************************
1495 * CALCULATE INTERACTIONS *
1496 **************************/
1498 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1501 /* REACTION-FIELD ELECTROSTATICS */
1502 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1504 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1508 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1510 /* Update vectorial force */
1511 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1512 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1513 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1515 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1516 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1517 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1521 /**************************
1522 * CALCULATE INTERACTIONS *
1523 **************************/
1525 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1528 /* REACTION-FIELD ELECTROSTATICS */
1529 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1531 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1535 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1537 /* Update vectorial force */
1538 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1539 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1540 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1542 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1543 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1544 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1548 /**************************
1549 * CALCULATE INTERACTIONS *
1550 **************************/
1552 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1555 /* REACTION-FIELD ELECTROSTATICS */
1556 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1558 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1562 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1564 /* Update vectorial force */
1565 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1566 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1567 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1569 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1570 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1571 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1575 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1577 /* Inner loop uses 328 flops */
1580 if(jidx<j_index_end)
1584 j_coord_offsetA = DIM*jnrA;
1586 /* load j atom coordinates */
1587 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1588 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1590 /* Calculate displacement vector */
1591 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1592 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1593 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1594 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1595 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1596 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1597 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1598 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1599 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1600 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1601 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1602 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1603 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1604 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1605 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1606 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1607 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1608 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1609 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1610 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1611 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1612 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1613 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1614 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1615 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1616 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1617 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1619 /* Calculate squared distance and things based on it */
1620 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1621 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1622 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1623 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1624 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1625 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1626 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1627 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1628 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1630 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1631 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1632 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1633 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1634 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1635 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1636 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1637 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1638 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1640 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1641 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1642 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1643 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1644 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1645 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1646 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1647 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1648 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1650 fjx0 = _fjsp_setzero_v2r8();
1651 fjy0 = _fjsp_setzero_v2r8();
1652 fjz0 = _fjsp_setzero_v2r8();
1653 fjx1 = _fjsp_setzero_v2r8();
1654 fjy1 = _fjsp_setzero_v2r8();
1655 fjz1 = _fjsp_setzero_v2r8();
1656 fjx2 = _fjsp_setzero_v2r8();
1657 fjy2 = _fjsp_setzero_v2r8();
1658 fjz2 = _fjsp_setzero_v2r8();
1660 /**************************
1661 * CALCULATE INTERACTIONS *
1662 **************************/
1664 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1667 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1669 /* REACTION-FIELD ELECTROSTATICS */
1670 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1672 /* LENNARD-JONES DISPERSION/REPULSION */
1674 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1675 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
1676 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1677 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1678 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1680 d = _fjsp_sub_v2r8(r00,rswitch);
1681 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1682 d2 = _fjsp_mul_v2r8(d,d);
1683 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1685 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1687 /* Evaluate switch function */
1688 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1689 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1690 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1692 fscal = _fjsp_add_v2r8(felec,fvdw);
1694 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1696 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1698 /* Update vectorial force */
1699 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1700 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1701 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1703 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1704 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1705 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1713 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1716 /* REACTION-FIELD ELECTROSTATICS */
1717 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1719 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1723 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1725 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1727 /* Update vectorial force */
1728 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1729 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1730 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1732 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1733 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1734 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1742 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1745 /* REACTION-FIELD ELECTROSTATICS */
1746 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1748 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1752 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1754 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1756 /* Update vectorial force */
1757 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1758 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1759 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1761 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1762 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1763 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1771 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1774 /* REACTION-FIELD ELECTROSTATICS */
1775 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1777 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1781 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1783 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1785 /* Update vectorial force */
1786 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1787 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1788 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1790 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1791 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1792 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1803 /* REACTION-FIELD ELECTROSTATICS */
1804 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1806 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1810 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1812 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1814 /* Update vectorial force */
1815 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1816 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1817 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1819 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1820 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1821 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1825 /**************************
1826 * CALCULATE INTERACTIONS *
1827 **************************/
1829 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1832 /* REACTION-FIELD ELECTROSTATICS */
1833 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1835 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1839 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1841 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1843 /* Update vectorial force */
1844 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1845 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1846 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1848 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1849 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1850 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1854 /**************************
1855 * CALCULATE INTERACTIONS *
1856 **************************/
1858 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1861 /* REACTION-FIELD ELECTROSTATICS */
1862 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1864 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1868 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1870 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1872 /* Update vectorial force */
1873 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1874 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1875 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1877 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1878 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1879 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1883 /**************************
1884 * CALCULATE INTERACTIONS *
1885 **************************/
1887 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1890 /* REACTION-FIELD ELECTROSTATICS */
1891 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1893 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1897 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1899 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1901 /* Update vectorial force */
1902 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1903 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1904 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1906 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1907 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1908 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1916 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1919 /* REACTION-FIELD ELECTROSTATICS */
1920 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1922 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1926 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1928 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1930 /* Update vectorial force */
1931 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1932 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1933 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1935 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1936 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1937 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1941 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1943 /* Inner loop uses 328 flops */
1946 /* End of innermost loop */
1948 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1949 f+i_coord_offset,fshift+i_shift_offset);
1951 /* Increment number of inner iterations */
1952 inneriter += j_index_end - j_index_start;
1954 /* Outer loop uses 18 flops */
1957 /* Increment number of outer iterations */
1960 /* Update outer/inner flops */
1962 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*328);