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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/legacyheaders/vec.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: LennardJones
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_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;
88 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx0A,vdwjidx0B;
90 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B;
92 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B;
94 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 int vdwjidx3A,vdwjidx3B;
96 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
101 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
104 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
105 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
106 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
107 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
110 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
114 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
115 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
116 real rswitch_scalar,d_scalar;
118 _fjsp_v2r8 dummy_mask,cutoff_mask;
119 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
120 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
121 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
128 jindex = nlist->jindex;
130 shiftidx = nlist->shift;
132 shiftvec = fr->shift_vec[0];
133 fshift = fr->fshift[0];
134 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
135 charge = mdatoms->chargeA;
136 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
137 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
138 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
139 nvdwtype = fr->ntype;
141 vdwtype = mdatoms->typeA;
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
146 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
147 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
151 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
152 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq11 = _fjsp_mul_v2r8(iq1,jq1);
157 qq12 = _fjsp_mul_v2r8(iq1,jq2);
158 qq13 = _fjsp_mul_v2r8(iq1,jq3);
159 qq21 = _fjsp_mul_v2r8(iq2,jq1);
160 qq22 = _fjsp_mul_v2r8(iq2,jq2);
161 qq23 = _fjsp_mul_v2r8(iq2,jq3);
162 qq31 = _fjsp_mul_v2r8(iq3,jq1);
163 qq32 = _fjsp_mul_v2r8(iq3,jq2);
164 qq33 = _fjsp_mul_v2r8(iq3,jq3);
166 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
167 rcutoff_scalar = fr->rcoulomb;
168 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
169 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
171 rswitch_scalar = fr->rvdw_switch;
172 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
173 /* Setup switch parameters */
174 d_scalar = rcutoff_scalar-rswitch_scalar;
175 d = gmx_fjsp_set1_v2r8(d_scalar);
176 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
177 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
178 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
179 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
180 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
181 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
183 /* Avoid stupid compiler warnings */
191 /* Start outer loop over neighborlists */
192 for(iidx=0; iidx<nri; iidx++)
194 /* Load shift vector for this list */
195 i_shift_offset = DIM*shiftidx[iidx];
197 /* Load limits for loop over neighbors */
198 j_index_start = jindex[iidx];
199 j_index_end = jindex[iidx+1];
201 /* Get outer coordinate index */
203 i_coord_offset = DIM*inr;
205 /* Load i particle coords and add shift vector */
206 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
207 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
209 fix0 = _fjsp_setzero_v2r8();
210 fiy0 = _fjsp_setzero_v2r8();
211 fiz0 = _fjsp_setzero_v2r8();
212 fix1 = _fjsp_setzero_v2r8();
213 fiy1 = _fjsp_setzero_v2r8();
214 fiz1 = _fjsp_setzero_v2r8();
215 fix2 = _fjsp_setzero_v2r8();
216 fiy2 = _fjsp_setzero_v2r8();
217 fiz2 = _fjsp_setzero_v2r8();
218 fix3 = _fjsp_setzero_v2r8();
219 fiy3 = _fjsp_setzero_v2r8();
220 fiz3 = _fjsp_setzero_v2r8();
222 /* Reset potential sums */
223 velecsum = _fjsp_setzero_v2r8();
224 vvdwsum = _fjsp_setzero_v2r8();
226 /* Start inner kernel loop */
227 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
230 /* Get j neighbor index, and coordinate index */
233 j_coord_offsetA = DIM*jnrA;
234 j_coord_offsetB = DIM*jnrB;
236 /* load j atom coordinates */
237 gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
238 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
239 &jy2,&jz2,&jx3,&jy3,&jz3);
241 /* Calculate displacement vector */
242 dx00 = _fjsp_sub_v2r8(ix0,jx0);
243 dy00 = _fjsp_sub_v2r8(iy0,jy0);
244 dz00 = _fjsp_sub_v2r8(iz0,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 dx13 = _fjsp_sub_v2r8(ix1,jx3);
252 dy13 = _fjsp_sub_v2r8(iy1,jy3);
253 dz13 = _fjsp_sub_v2r8(iz1,jz3);
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);
260 dx23 = _fjsp_sub_v2r8(ix2,jx3);
261 dy23 = _fjsp_sub_v2r8(iy2,jy3);
262 dz23 = _fjsp_sub_v2r8(iz2,jz3);
263 dx31 = _fjsp_sub_v2r8(ix3,jx1);
264 dy31 = _fjsp_sub_v2r8(iy3,jy1);
265 dz31 = _fjsp_sub_v2r8(iz3,jz1);
266 dx32 = _fjsp_sub_v2r8(ix3,jx2);
267 dy32 = _fjsp_sub_v2r8(iy3,jy2);
268 dz32 = _fjsp_sub_v2r8(iz3,jz2);
269 dx33 = _fjsp_sub_v2r8(ix3,jx3);
270 dy33 = _fjsp_sub_v2r8(iy3,jy3);
271 dz33 = _fjsp_sub_v2r8(iz3,jz3);
273 /* Calculate squared distance and things based on it */
274 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
275 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
276 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
277 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
278 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
279 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
280 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
281 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
282 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
283 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
285 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
286 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
287 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
288 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
289 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
290 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
291 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
292 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
293 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
294 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
296 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
297 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
298 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
299 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
300 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
301 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
302 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
303 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
304 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
305 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
307 fjx0 = _fjsp_setzero_v2r8();
308 fjy0 = _fjsp_setzero_v2r8();
309 fjz0 = _fjsp_setzero_v2r8();
310 fjx1 = _fjsp_setzero_v2r8();
311 fjy1 = _fjsp_setzero_v2r8();
312 fjz1 = _fjsp_setzero_v2r8();
313 fjx2 = _fjsp_setzero_v2r8();
314 fjy2 = _fjsp_setzero_v2r8();
315 fjz2 = _fjsp_setzero_v2r8();
316 fjx3 = _fjsp_setzero_v2r8();
317 fjy3 = _fjsp_setzero_v2r8();
318 fjz3 = _fjsp_setzero_v2r8();
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
327 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
329 /* LENNARD-JONES DISPERSION/REPULSION */
331 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
332 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
333 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
334 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
335 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
337 d = _fjsp_sub_v2r8(r00,rswitch);
338 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
339 d2 = _fjsp_mul_v2r8(d,d);
340 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
342 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
344 /* Evaluate switch function */
345 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
346 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
347 vvdw = _fjsp_mul_v2r8(vvdw,sw);
348 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
352 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
356 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
358 /* Update vectorial force */
359 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
360 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
361 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
363 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
364 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
365 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
369 /**************************
370 * CALCULATE INTERACTIONS *
371 **************************/
373 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
376 /* REACTION-FIELD ELECTROSTATICS */
377 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
378 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
380 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _fjsp_and_v2r8(velec,cutoff_mask);
384 velecsum = _fjsp_add_v2r8(velecsum,velec);
388 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
390 /* Update vectorial force */
391 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
392 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
393 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
395 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
396 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
397 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
410 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
412 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _fjsp_and_v2r8(velec,cutoff_mask);
416 velecsum = _fjsp_add_v2r8(velecsum,velec);
420 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
422 /* Update vectorial force */
423 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
424 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
425 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
427 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
428 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
429 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
440 /* REACTION-FIELD ELECTROSTATICS */
441 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
442 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
444 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velec = _fjsp_and_v2r8(velec,cutoff_mask);
448 velecsum = _fjsp_add_v2r8(velecsum,velec);
452 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
454 /* Update vectorial force */
455 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
456 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
457 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
459 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
460 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
461 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
472 /* REACTION-FIELD ELECTROSTATICS */
473 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
474 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
476 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velec = _fjsp_and_v2r8(velec,cutoff_mask);
480 velecsum = _fjsp_add_v2r8(velecsum,velec);
484 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
486 /* Update vectorial force */
487 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
488 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
489 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
491 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
492 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
493 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
504 /* REACTION-FIELD ELECTROSTATICS */
505 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
506 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
508 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velec = _fjsp_and_v2r8(velec,cutoff_mask);
512 velecsum = _fjsp_add_v2r8(velecsum,velec);
516 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
518 /* Update vectorial force */
519 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
520 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
521 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
523 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
524 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
525 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
536 /* REACTION-FIELD ELECTROSTATICS */
537 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
538 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
540 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
542 /* Update potential sum for this i atom from the interaction with this j atom. */
543 velec = _fjsp_and_v2r8(velec,cutoff_mask);
544 velecsum = _fjsp_add_v2r8(velecsum,velec);
548 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
550 /* Update vectorial force */
551 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
552 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
553 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
555 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
556 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
557 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
568 /* REACTION-FIELD ELECTROSTATICS */
569 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
570 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
572 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
574 /* Update potential sum for this i atom from the interaction with this j atom. */
575 velec = _fjsp_and_v2r8(velec,cutoff_mask);
576 velecsum = _fjsp_add_v2r8(velecsum,velec);
580 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
582 /* Update vectorial force */
583 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
584 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
585 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
587 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
588 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
589 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
600 /* REACTION-FIELD ELECTROSTATICS */
601 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
602 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
604 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velec = _fjsp_and_v2r8(velec,cutoff_mask);
608 velecsum = _fjsp_add_v2r8(velecsum,velec);
612 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
614 /* Update vectorial force */
615 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
616 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
617 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
619 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
620 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
621 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
625 /**************************
626 * CALCULATE INTERACTIONS *
627 **************************/
629 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
632 /* REACTION-FIELD ELECTROSTATICS */
633 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
634 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
636 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
638 /* Update potential sum for this i atom from the interaction with this j atom. */
639 velec = _fjsp_and_v2r8(velec,cutoff_mask);
640 velecsum = _fjsp_add_v2r8(velecsum,velec);
644 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
646 /* Update vectorial force */
647 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
648 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
649 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
651 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
652 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
653 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
657 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);
659 /* Inner loop uses 416 flops */
666 j_coord_offsetA = DIM*jnrA;
668 /* load j atom coordinates */
669 gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
670 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
671 &jy2,&jz2,&jx3,&jy3,&jz3);
673 /* Calculate displacement vector */
674 dx00 = _fjsp_sub_v2r8(ix0,jx0);
675 dy00 = _fjsp_sub_v2r8(iy0,jy0);
676 dz00 = _fjsp_sub_v2r8(iz0,jz0);
677 dx11 = _fjsp_sub_v2r8(ix1,jx1);
678 dy11 = _fjsp_sub_v2r8(iy1,jy1);
679 dz11 = _fjsp_sub_v2r8(iz1,jz1);
680 dx12 = _fjsp_sub_v2r8(ix1,jx2);
681 dy12 = _fjsp_sub_v2r8(iy1,jy2);
682 dz12 = _fjsp_sub_v2r8(iz1,jz2);
683 dx13 = _fjsp_sub_v2r8(ix1,jx3);
684 dy13 = _fjsp_sub_v2r8(iy1,jy3);
685 dz13 = _fjsp_sub_v2r8(iz1,jz3);
686 dx21 = _fjsp_sub_v2r8(ix2,jx1);
687 dy21 = _fjsp_sub_v2r8(iy2,jy1);
688 dz21 = _fjsp_sub_v2r8(iz2,jz1);
689 dx22 = _fjsp_sub_v2r8(ix2,jx2);
690 dy22 = _fjsp_sub_v2r8(iy2,jy2);
691 dz22 = _fjsp_sub_v2r8(iz2,jz2);
692 dx23 = _fjsp_sub_v2r8(ix2,jx3);
693 dy23 = _fjsp_sub_v2r8(iy2,jy3);
694 dz23 = _fjsp_sub_v2r8(iz2,jz3);
695 dx31 = _fjsp_sub_v2r8(ix3,jx1);
696 dy31 = _fjsp_sub_v2r8(iy3,jy1);
697 dz31 = _fjsp_sub_v2r8(iz3,jz1);
698 dx32 = _fjsp_sub_v2r8(ix3,jx2);
699 dy32 = _fjsp_sub_v2r8(iy3,jy2);
700 dz32 = _fjsp_sub_v2r8(iz3,jz2);
701 dx33 = _fjsp_sub_v2r8(ix3,jx3);
702 dy33 = _fjsp_sub_v2r8(iy3,jy3);
703 dz33 = _fjsp_sub_v2r8(iz3,jz3);
705 /* Calculate squared distance and things based on it */
706 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
707 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
708 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
709 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
710 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
711 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
712 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
713 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
714 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
715 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
717 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
718 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
719 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
720 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
721 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
722 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
723 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
724 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
725 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
726 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
728 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
729 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
730 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
731 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
732 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
733 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
734 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
735 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
736 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
737 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
739 fjx0 = _fjsp_setzero_v2r8();
740 fjy0 = _fjsp_setzero_v2r8();
741 fjz0 = _fjsp_setzero_v2r8();
742 fjx1 = _fjsp_setzero_v2r8();
743 fjy1 = _fjsp_setzero_v2r8();
744 fjz1 = _fjsp_setzero_v2r8();
745 fjx2 = _fjsp_setzero_v2r8();
746 fjy2 = _fjsp_setzero_v2r8();
747 fjz2 = _fjsp_setzero_v2r8();
748 fjx3 = _fjsp_setzero_v2r8();
749 fjy3 = _fjsp_setzero_v2r8();
750 fjz3 = _fjsp_setzero_v2r8();
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
759 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
761 /* LENNARD-JONES DISPERSION/REPULSION */
763 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
764 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
765 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
766 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
767 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
769 d = _fjsp_sub_v2r8(r00,rswitch);
770 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
771 d2 = _fjsp_mul_v2r8(d,d);
772 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
774 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
776 /* Evaluate switch function */
777 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
778 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
779 vvdw = _fjsp_mul_v2r8(vvdw,sw);
780 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
784 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
785 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
789 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
791 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
793 /* Update vectorial force */
794 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
795 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
796 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
798 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
799 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
800 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
811 /* REACTION-FIELD ELECTROSTATICS */
812 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
813 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
815 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
817 /* Update potential sum for this i atom from the interaction with this j atom. */
818 velec = _fjsp_and_v2r8(velec,cutoff_mask);
819 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
820 velecsum = _fjsp_add_v2r8(velecsum,velec);
824 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
826 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
828 /* Update vectorial force */
829 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
830 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
831 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
833 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
834 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
835 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
839 /**************************
840 * CALCULATE INTERACTIONS *
841 **************************/
843 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
846 /* REACTION-FIELD ELECTROSTATICS */
847 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
848 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
850 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
852 /* Update potential sum for this i atom from the interaction with this j atom. */
853 velec = _fjsp_and_v2r8(velec,cutoff_mask);
854 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
855 velecsum = _fjsp_add_v2r8(velecsum,velec);
859 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
861 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
863 /* Update vectorial force */
864 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
865 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
866 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
868 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
869 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
870 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
874 /**************************
875 * CALCULATE INTERACTIONS *
876 **************************/
878 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
881 /* REACTION-FIELD ELECTROSTATICS */
882 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
883 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
885 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
887 /* Update potential sum for this i atom from the interaction with this j atom. */
888 velec = _fjsp_and_v2r8(velec,cutoff_mask);
889 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
890 velecsum = _fjsp_add_v2r8(velecsum,velec);
894 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
896 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
898 /* Update vectorial force */
899 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
900 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
901 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
903 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
904 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
905 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
916 /* REACTION-FIELD ELECTROSTATICS */
917 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
918 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
920 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 velec = _fjsp_and_v2r8(velec,cutoff_mask);
924 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
925 velecsum = _fjsp_add_v2r8(velecsum,velec);
929 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
931 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
933 /* Update vectorial force */
934 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
935 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
936 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
938 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
939 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
940 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
951 /* REACTION-FIELD ELECTROSTATICS */
952 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
953 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
955 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
957 /* Update potential sum for this i atom from the interaction with this j atom. */
958 velec = _fjsp_and_v2r8(velec,cutoff_mask);
959 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
960 velecsum = _fjsp_add_v2r8(velecsum,velec);
964 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
966 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
968 /* Update vectorial force */
969 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
970 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
971 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
973 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
974 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
975 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
986 /* REACTION-FIELD ELECTROSTATICS */
987 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
988 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
990 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
992 /* Update potential sum for this i atom from the interaction with this j atom. */
993 velec = _fjsp_and_v2r8(velec,cutoff_mask);
994 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
995 velecsum = _fjsp_add_v2r8(velecsum,velec);
999 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1001 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1003 /* Update vectorial force */
1004 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1005 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1006 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1008 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1009 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1010 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1021 /* REACTION-FIELD ELECTROSTATICS */
1022 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
1023 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1025 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1027 /* Update potential sum for this i atom from the interaction with this j atom. */
1028 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1029 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1030 velecsum = _fjsp_add_v2r8(velecsum,velec);
1034 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1036 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1038 /* Update vectorial force */
1039 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1040 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1041 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1043 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1044 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1045 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1056 /* REACTION-FIELD ELECTROSTATICS */
1057 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
1058 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1060 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1062 /* Update potential sum for this i atom from the interaction with this j atom. */
1063 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1064 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1065 velecsum = _fjsp_add_v2r8(velecsum,velec);
1069 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1071 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1073 /* Update vectorial force */
1074 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1075 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1076 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1078 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1079 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1080 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1084 /**************************
1085 * CALCULATE INTERACTIONS *
1086 **************************/
1088 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1091 /* REACTION-FIELD ELECTROSTATICS */
1092 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
1093 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1095 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1097 /* Update potential sum for this i atom from the interaction with this j atom. */
1098 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1099 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1100 velecsum = _fjsp_add_v2r8(velecsum,velec);
1104 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1106 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1108 /* Update vectorial force */
1109 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1110 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1111 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1113 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1114 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1115 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1119 gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1121 /* Inner loop uses 416 flops */
1124 /* End of innermost loop */
1126 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1127 f+i_coord_offset,fshift+i_shift_offset);
1130 /* Update potential energies */
1131 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1132 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1134 /* Increment number of inner iterations */
1135 inneriter += j_index_end - j_index_start;
1137 /* Outer loop uses 26 flops */
1140 /* Increment number of outer iterations */
1143 /* Update outer/inner flops */
1145 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*416);
1148 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sparc64_hpc_ace_double
1149 * Electrostatics interaction: ReactionField
1150 * VdW interaction: LennardJones
1151 * Geometry: Water4-Water4
1152 * Calculate force/pot: Force
1155 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sparc64_hpc_ace_double
1156 (t_nblist * gmx_restrict nlist,
1157 rvec * gmx_restrict xx,
1158 rvec * gmx_restrict ff,
1159 t_forcerec * gmx_restrict fr,
1160 t_mdatoms * gmx_restrict mdatoms,
1161 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1162 t_nrnb * gmx_restrict nrnb)
1164 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1165 * just 0 for non-waters.
1166 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1167 * jnr indices corresponding to data put in the four positions in the SIMD register.
1169 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1170 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1172 int j_coord_offsetA,j_coord_offsetB;
1173 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1174 real rcutoff_scalar;
1175 real *shiftvec,*fshift,*x,*f;
1176 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1178 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1180 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1182 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1184 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1185 int vdwjidx0A,vdwjidx0B;
1186 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1187 int vdwjidx1A,vdwjidx1B;
1188 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1189 int vdwjidx2A,vdwjidx2B;
1190 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1191 int vdwjidx3A,vdwjidx3B;
1192 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1193 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1194 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1195 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1196 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1197 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1198 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1199 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1200 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1201 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1202 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1203 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1206 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1209 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1210 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1211 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1212 real rswitch_scalar,d_scalar;
1213 _fjsp_v2r8 itab_tmp;
1214 _fjsp_v2r8 dummy_mask,cutoff_mask;
1215 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1216 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1217 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1224 jindex = nlist->jindex;
1226 shiftidx = nlist->shift;
1228 shiftvec = fr->shift_vec[0];
1229 fshift = fr->fshift[0];
1230 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1231 charge = mdatoms->chargeA;
1232 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1233 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1234 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1235 nvdwtype = fr->ntype;
1236 vdwparam = fr->nbfp;
1237 vdwtype = mdatoms->typeA;
1239 /* Setup water-specific parameters */
1240 inr = nlist->iinr[0];
1241 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1242 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1243 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1244 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1246 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1247 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1248 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
1249 vdwjidx0A = 2*vdwtype[inr+0];
1250 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1251 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1252 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1253 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1254 qq13 = _fjsp_mul_v2r8(iq1,jq3);
1255 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1256 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1257 qq23 = _fjsp_mul_v2r8(iq2,jq3);
1258 qq31 = _fjsp_mul_v2r8(iq3,jq1);
1259 qq32 = _fjsp_mul_v2r8(iq3,jq2);
1260 qq33 = _fjsp_mul_v2r8(iq3,jq3);
1262 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1263 rcutoff_scalar = fr->rcoulomb;
1264 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1265 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1267 rswitch_scalar = fr->rvdw_switch;
1268 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
1269 /* Setup switch parameters */
1270 d_scalar = rcutoff_scalar-rswitch_scalar;
1271 d = gmx_fjsp_set1_v2r8(d_scalar);
1272 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
1273 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1274 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1275 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
1276 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1277 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1279 /* Avoid stupid compiler warnings */
1281 j_coord_offsetA = 0;
1282 j_coord_offsetB = 0;
1287 /* Start outer loop over neighborlists */
1288 for(iidx=0; iidx<nri; iidx++)
1290 /* Load shift vector for this list */
1291 i_shift_offset = DIM*shiftidx[iidx];
1293 /* Load limits for loop over neighbors */
1294 j_index_start = jindex[iidx];
1295 j_index_end = jindex[iidx+1];
1297 /* Get outer coordinate index */
1299 i_coord_offset = DIM*inr;
1301 /* Load i particle coords and add shift vector */
1302 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1303 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1305 fix0 = _fjsp_setzero_v2r8();
1306 fiy0 = _fjsp_setzero_v2r8();
1307 fiz0 = _fjsp_setzero_v2r8();
1308 fix1 = _fjsp_setzero_v2r8();
1309 fiy1 = _fjsp_setzero_v2r8();
1310 fiz1 = _fjsp_setzero_v2r8();
1311 fix2 = _fjsp_setzero_v2r8();
1312 fiy2 = _fjsp_setzero_v2r8();
1313 fiz2 = _fjsp_setzero_v2r8();
1314 fix3 = _fjsp_setzero_v2r8();
1315 fiy3 = _fjsp_setzero_v2r8();
1316 fiz3 = _fjsp_setzero_v2r8();
1318 /* Start inner kernel loop */
1319 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1322 /* Get j neighbor index, and coordinate index */
1324 jnrB = jjnr[jidx+1];
1325 j_coord_offsetA = DIM*jnrA;
1326 j_coord_offsetB = DIM*jnrB;
1328 /* load j atom coordinates */
1329 gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1330 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1331 &jy2,&jz2,&jx3,&jy3,&jz3);
1333 /* Calculate displacement vector */
1334 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1335 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1336 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1337 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1338 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1339 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1340 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1341 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1342 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1343 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1344 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1345 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1346 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1347 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1348 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1349 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1350 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1351 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1352 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1353 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1354 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1355 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1356 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1357 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1358 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1359 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1360 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1361 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1362 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1363 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1365 /* Calculate squared distance and things based on it */
1366 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1367 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1368 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1369 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1370 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1371 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1372 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1373 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1374 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1375 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1377 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1378 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1379 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1380 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1381 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1382 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1383 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1384 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1385 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1386 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1388 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1389 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1390 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1391 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1392 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1393 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1394 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1395 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1396 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1397 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1399 fjx0 = _fjsp_setzero_v2r8();
1400 fjy0 = _fjsp_setzero_v2r8();
1401 fjz0 = _fjsp_setzero_v2r8();
1402 fjx1 = _fjsp_setzero_v2r8();
1403 fjy1 = _fjsp_setzero_v2r8();
1404 fjz1 = _fjsp_setzero_v2r8();
1405 fjx2 = _fjsp_setzero_v2r8();
1406 fjy2 = _fjsp_setzero_v2r8();
1407 fjz2 = _fjsp_setzero_v2r8();
1408 fjx3 = _fjsp_setzero_v2r8();
1409 fjy3 = _fjsp_setzero_v2r8();
1410 fjz3 = _fjsp_setzero_v2r8();
1412 /**************************
1413 * CALCULATE INTERACTIONS *
1414 **************************/
1416 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1419 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1421 /* LENNARD-JONES DISPERSION/REPULSION */
1423 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1424 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
1425 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1426 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1427 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1429 d = _fjsp_sub_v2r8(r00,rswitch);
1430 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1431 d2 = _fjsp_mul_v2r8(d,d);
1432 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1434 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1436 /* Evaluate switch function */
1437 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1438 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1439 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1443 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1445 /* Update vectorial force */
1446 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1447 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1448 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1450 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1451 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1452 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1456 /**************************
1457 * CALCULATE INTERACTIONS *
1458 **************************/
1460 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1463 /* REACTION-FIELD ELECTROSTATICS */
1464 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1466 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1470 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1472 /* Update vectorial force */
1473 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1474 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1475 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1477 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1478 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1479 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1483 /**************************
1484 * CALCULATE INTERACTIONS *
1485 **************************/
1487 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1490 /* REACTION-FIELD ELECTROSTATICS */
1491 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1493 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1497 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1499 /* Update vectorial force */
1500 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1501 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1502 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1504 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1505 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1506 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1510 /**************************
1511 * CALCULATE INTERACTIONS *
1512 **************************/
1514 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1517 /* REACTION-FIELD ELECTROSTATICS */
1518 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1520 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1524 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1526 /* Update vectorial force */
1527 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1528 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1529 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1531 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1532 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1533 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1537 /**************************
1538 * CALCULATE INTERACTIONS *
1539 **************************/
1541 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1544 /* REACTION-FIELD ELECTROSTATICS */
1545 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1547 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1551 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1553 /* Update vectorial force */
1554 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1555 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1556 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1558 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1559 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1560 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1568 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1571 /* REACTION-FIELD ELECTROSTATICS */
1572 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1574 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1578 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1580 /* Update vectorial force */
1581 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1582 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1583 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1585 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1586 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1587 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1591 /**************************
1592 * CALCULATE INTERACTIONS *
1593 **************************/
1595 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1598 /* REACTION-FIELD ELECTROSTATICS */
1599 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1601 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1605 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1607 /* Update vectorial force */
1608 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1609 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1610 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1612 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1613 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1614 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1618 /**************************
1619 * CALCULATE INTERACTIONS *
1620 **************************/
1622 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1625 /* REACTION-FIELD ELECTROSTATICS */
1626 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1628 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1632 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1634 /* Update vectorial force */
1635 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1636 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1637 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1639 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1640 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1641 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1645 /**************************
1646 * CALCULATE INTERACTIONS *
1647 **************************/
1649 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1652 /* REACTION-FIELD ELECTROSTATICS */
1653 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1655 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1659 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1661 /* Update vectorial force */
1662 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1663 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1664 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1666 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1667 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1668 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1672 /**************************
1673 * CALCULATE INTERACTIONS *
1674 **************************/
1676 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1679 /* REACTION-FIELD ELECTROSTATICS */
1680 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1682 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1686 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1688 /* Update vectorial force */
1689 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1690 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1691 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1693 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1694 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1695 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1699 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);
1701 /* Inner loop uses 359 flops */
1704 if(jidx<j_index_end)
1708 j_coord_offsetA = DIM*jnrA;
1710 /* load j atom coordinates */
1711 gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1712 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1713 &jy2,&jz2,&jx3,&jy3,&jz3);
1715 /* Calculate displacement vector */
1716 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1717 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1718 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1719 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1720 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1721 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1722 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1723 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1724 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1725 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1726 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1727 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1728 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1729 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1730 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1731 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1732 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1733 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1734 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1735 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1736 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1737 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1738 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1739 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1740 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1741 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1742 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1743 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1744 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1745 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1747 /* Calculate squared distance and things based on it */
1748 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1749 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1750 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1751 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1752 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1753 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1754 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1755 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1756 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1757 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1759 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1760 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1761 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1762 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1763 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1764 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1765 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1766 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1767 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1768 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1770 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1771 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1772 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1773 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1774 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1775 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1776 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1777 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1778 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1779 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1781 fjx0 = _fjsp_setzero_v2r8();
1782 fjy0 = _fjsp_setzero_v2r8();
1783 fjz0 = _fjsp_setzero_v2r8();
1784 fjx1 = _fjsp_setzero_v2r8();
1785 fjy1 = _fjsp_setzero_v2r8();
1786 fjz1 = _fjsp_setzero_v2r8();
1787 fjx2 = _fjsp_setzero_v2r8();
1788 fjy2 = _fjsp_setzero_v2r8();
1789 fjz2 = _fjsp_setzero_v2r8();
1790 fjx3 = _fjsp_setzero_v2r8();
1791 fjy3 = _fjsp_setzero_v2r8();
1792 fjz3 = _fjsp_setzero_v2r8();
1794 /**************************
1795 * CALCULATE INTERACTIONS *
1796 **************************/
1798 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1801 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1803 /* LENNARD-JONES DISPERSION/REPULSION */
1805 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1806 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
1807 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1808 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1809 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1811 d = _fjsp_sub_v2r8(r00,rswitch);
1812 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1813 d2 = _fjsp_mul_v2r8(d,d);
1814 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1816 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1818 /* Evaluate switch function */
1819 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1820 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1821 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1825 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1827 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1829 /* Update vectorial force */
1830 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1831 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1832 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1834 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1835 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1836 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1840 /**************************
1841 * CALCULATE INTERACTIONS *
1842 **************************/
1844 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1847 /* REACTION-FIELD ELECTROSTATICS */
1848 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1850 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1854 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1856 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1858 /* Update vectorial force */
1859 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1860 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1861 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1863 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1864 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1865 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1869 /**************************
1870 * CALCULATE INTERACTIONS *
1871 **************************/
1873 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1876 /* REACTION-FIELD ELECTROSTATICS */
1877 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1879 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1883 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1885 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1887 /* Update vectorial force */
1888 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1889 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1890 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1892 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1893 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1894 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1898 /**************************
1899 * CALCULATE INTERACTIONS *
1900 **************************/
1902 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1905 /* REACTION-FIELD ELECTROSTATICS */
1906 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1908 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1912 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1914 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1916 /* Update vectorial force */
1917 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1918 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1919 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1921 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1922 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1923 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1927 /**************************
1928 * CALCULATE INTERACTIONS *
1929 **************************/
1931 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1934 /* REACTION-FIELD ELECTROSTATICS */
1935 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1937 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1941 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1943 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1945 /* Update vectorial force */
1946 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1947 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1948 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1950 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1951 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1952 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1963 /* REACTION-FIELD ELECTROSTATICS */
1964 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1966 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1970 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1972 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1974 /* Update vectorial force */
1975 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1976 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1977 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1979 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1980 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1981 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1985 /**************************
1986 * CALCULATE INTERACTIONS *
1987 **************************/
1989 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1992 /* REACTION-FIELD ELECTROSTATICS */
1993 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1995 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1999 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2001 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2003 /* Update vectorial force */
2004 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
2005 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2006 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2008 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2009 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2010 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2014 /**************************
2015 * CALCULATE INTERACTIONS *
2016 **************************/
2018 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
2021 /* REACTION-FIELD ELECTROSTATICS */
2022 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
2024 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
2028 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2030 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2032 /* Update vectorial force */
2033 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
2034 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2035 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2037 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2038 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2039 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2043 /**************************
2044 * CALCULATE INTERACTIONS *
2045 **************************/
2047 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
2050 /* REACTION-FIELD ELECTROSTATICS */
2051 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
2053 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
2057 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2059 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2061 /* Update vectorial force */
2062 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
2063 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2064 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2066 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2067 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2068 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2072 /**************************
2073 * CALCULATE INTERACTIONS *
2074 **************************/
2076 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
2079 /* REACTION-FIELD ELECTROSTATICS */
2080 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
2082 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
2086 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2088 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2090 /* Update vectorial force */
2091 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
2092 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2093 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2095 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2096 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2097 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2101 gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2103 /* Inner loop uses 359 flops */
2106 /* End of innermost loop */
2108 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2109 f+i_coord_offset,fshift+i_shift_offset);
2111 /* Increment number of inner iterations */
2112 inneriter += j_index_end - j_index_start;
2114 /* Outer loop uses 24 flops */
2117 /* Increment number of outer iterations */
2120 /* Update outer/inner flops */
2122 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*359);