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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/math/vec.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRF_VdwCSTab_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 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
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 vftab = kernel_data->table_vdw->data;
144 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
146 /* Setup water-specific parameters */
147 inr = nlist->iinr[0];
148 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
149 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
150 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
151 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
153 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
154 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
155 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
156 vdwjidx0A = 2*vdwtype[inr+0];
157 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
158 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
159 qq11 = _fjsp_mul_v2r8(iq1,jq1);
160 qq12 = _fjsp_mul_v2r8(iq1,jq2);
161 qq13 = _fjsp_mul_v2r8(iq1,jq3);
162 qq21 = _fjsp_mul_v2r8(iq2,jq1);
163 qq22 = _fjsp_mul_v2r8(iq2,jq2);
164 qq23 = _fjsp_mul_v2r8(iq2,jq3);
165 qq31 = _fjsp_mul_v2r8(iq3,jq1);
166 qq32 = _fjsp_mul_v2r8(iq3,jq2);
167 qq33 = _fjsp_mul_v2r8(iq3,jq3);
169 /* Avoid stupid compiler warnings */
177 /* Start outer loop over neighborlists */
178 for(iidx=0; iidx<nri; iidx++)
180 /* Load shift vector for this list */
181 i_shift_offset = DIM*shiftidx[iidx];
183 /* Load limits for loop over neighbors */
184 j_index_start = jindex[iidx];
185 j_index_end = jindex[iidx+1];
187 /* Get outer coordinate index */
189 i_coord_offset = DIM*inr;
191 /* Load i particle coords and add shift vector */
192 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
193 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
195 fix0 = _fjsp_setzero_v2r8();
196 fiy0 = _fjsp_setzero_v2r8();
197 fiz0 = _fjsp_setzero_v2r8();
198 fix1 = _fjsp_setzero_v2r8();
199 fiy1 = _fjsp_setzero_v2r8();
200 fiz1 = _fjsp_setzero_v2r8();
201 fix2 = _fjsp_setzero_v2r8();
202 fiy2 = _fjsp_setzero_v2r8();
203 fiz2 = _fjsp_setzero_v2r8();
204 fix3 = _fjsp_setzero_v2r8();
205 fiy3 = _fjsp_setzero_v2r8();
206 fiz3 = _fjsp_setzero_v2r8();
208 /* Reset potential sums */
209 velecsum = _fjsp_setzero_v2r8();
210 vvdwsum = _fjsp_setzero_v2r8();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
216 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
222 /* load j atom coordinates */
223 gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
224 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
225 &jy2,&jz2,&jx3,&jy3,&jz3);
227 /* Calculate displacement vector */
228 dx00 = _fjsp_sub_v2r8(ix0,jx0);
229 dy00 = _fjsp_sub_v2r8(iy0,jy0);
230 dz00 = _fjsp_sub_v2r8(iz0,jz0);
231 dx11 = _fjsp_sub_v2r8(ix1,jx1);
232 dy11 = _fjsp_sub_v2r8(iy1,jy1);
233 dz11 = _fjsp_sub_v2r8(iz1,jz1);
234 dx12 = _fjsp_sub_v2r8(ix1,jx2);
235 dy12 = _fjsp_sub_v2r8(iy1,jy2);
236 dz12 = _fjsp_sub_v2r8(iz1,jz2);
237 dx13 = _fjsp_sub_v2r8(ix1,jx3);
238 dy13 = _fjsp_sub_v2r8(iy1,jy3);
239 dz13 = _fjsp_sub_v2r8(iz1,jz3);
240 dx21 = _fjsp_sub_v2r8(ix2,jx1);
241 dy21 = _fjsp_sub_v2r8(iy2,jy1);
242 dz21 = _fjsp_sub_v2r8(iz2,jz1);
243 dx22 = _fjsp_sub_v2r8(ix2,jx2);
244 dy22 = _fjsp_sub_v2r8(iy2,jy2);
245 dz22 = _fjsp_sub_v2r8(iz2,jz2);
246 dx23 = _fjsp_sub_v2r8(ix2,jx3);
247 dy23 = _fjsp_sub_v2r8(iy2,jy3);
248 dz23 = _fjsp_sub_v2r8(iz2,jz3);
249 dx31 = _fjsp_sub_v2r8(ix3,jx1);
250 dy31 = _fjsp_sub_v2r8(iy3,jy1);
251 dz31 = _fjsp_sub_v2r8(iz3,jz1);
252 dx32 = _fjsp_sub_v2r8(ix3,jx2);
253 dy32 = _fjsp_sub_v2r8(iy3,jy2);
254 dz32 = _fjsp_sub_v2r8(iz3,jz2);
255 dx33 = _fjsp_sub_v2r8(ix3,jx3);
256 dy33 = _fjsp_sub_v2r8(iy3,jy3);
257 dz33 = _fjsp_sub_v2r8(iz3,jz3);
259 /* Calculate squared distance and things based on it */
260 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
261 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
262 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
263 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
264 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
265 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
266 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
267 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
268 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
269 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
271 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
272 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
273 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
274 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
275 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
276 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
277 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
278 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
279 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
280 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
282 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
283 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
284 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
285 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
286 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
287 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
288 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
289 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
290 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
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();
301 fjx3 = _fjsp_setzero_v2r8();
302 fjy3 = _fjsp_setzero_v2r8();
303 fjz3 = _fjsp_setzero_v2r8();
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
311 /* Calculate table index by multiplying r with table scale and truncate to integer */
312 rt = _fjsp_mul_v2r8(r00,vftabscale);
313 itab_tmp = _fjsp_dtox_v2r8(rt);
314 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
315 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
316 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
321 /* CUBIC SPLINE TABLE DISPERSION */
322 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
323 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
324 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
325 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
326 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
327 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
328 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
329 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
330 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
331 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
332 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
334 /* CUBIC SPLINE TABLE REPULSION */
335 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
336 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
337 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
338 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
339 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
340 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
341 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
342 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
343 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
344 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
345 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
346 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
347 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
354 /* Update vectorial force */
355 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
356 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
357 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
359 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
360 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
361 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 /* REACTION-FIELD ELECTROSTATICS */
368 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
369 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velecsum = _fjsp_add_v2r8(velecsum,velec);
376 /* Update vectorial force */
377 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
378 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
379 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
381 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
382 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
383 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
391 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _fjsp_add_v2r8(velecsum,velec);
398 /* Update vectorial force */
399 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
400 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
401 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
403 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
404 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
405 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 /* REACTION-FIELD ELECTROSTATICS */
412 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
413 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _fjsp_add_v2r8(velecsum,velec);
420 /* Update vectorial force */
421 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
422 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
423 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
425 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
426 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
427 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 /* REACTION-FIELD ELECTROSTATICS */
434 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
435 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velecsum = _fjsp_add_v2r8(velecsum,velec);
442 /* Update vectorial force */
443 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
444 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
445 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
447 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
448 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
449 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
451 /**************************
452 * CALCULATE INTERACTIONS *
453 **************************/
455 /* REACTION-FIELD ELECTROSTATICS */
456 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
457 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velecsum = _fjsp_add_v2r8(velecsum,velec);
464 /* Update vectorial force */
465 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
466 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
467 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
469 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
470 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
471 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
473 /**************************
474 * CALCULATE INTERACTIONS *
475 **************************/
477 /* REACTION-FIELD ELECTROSTATICS */
478 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
479 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velecsum = _fjsp_add_v2r8(velecsum,velec);
486 /* Update vectorial force */
487 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
488 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
489 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
491 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
492 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
493 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 /* REACTION-FIELD ELECTROSTATICS */
500 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
501 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velecsum = _fjsp_add_v2r8(velecsum,velec);
508 /* Update vectorial force */
509 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
510 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
511 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
513 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
514 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
515 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
517 /**************************
518 * CALCULATE INTERACTIONS *
519 **************************/
521 /* REACTION-FIELD ELECTROSTATICS */
522 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
523 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velecsum = _fjsp_add_v2r8(velecsum,velec);
530 /* Update vectorial force */
531 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
532 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
533 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
535 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
536 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
537 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 /* REACTION-FIELD ELECTROSTATICS */
544 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
545 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velecsum = _fjsp_add_v2r8(velecsum,velec);
552 /* Update vectorial force */
553 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
554 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
555 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
557 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
558 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
559 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
561 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);
563 /* Inner loop uses 377 flops */
570 j_coord_offsetA = DIM*jnrA;
572 /* load j atom coordinates */
573 gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
574 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
575 &jy2,&jz2,&jx3,&jy3,&jz3);
577 /* Calculate displacement vector */
578 dx00 = _fjsp_sub_v2r8(ix0,jx0);
579 dy00 = _fjsp_sub_v2r8(iy0,jy0);
580 dz00 = _fjsp_sub_v2r8(iz0,jz0);
581 dx11 = _fjsp_sub_v2r8(ix1,jx1);
582 dy11 = _fjsp_sub_v2r8(iy1,jy1);
583 dz11 = _fjsp_sub_v2r8(iz1,jz1);
584 dx12 = _fjsp_sub_v2r8(ix1,jx2);
585 dy12 = _fjsp_sub_v2r8(iy1,jy2);
586 dz12 = _fjsp_sub_v2r8(iz1,jz2);
587 dx13 = _fjsp_sub_v2r8(ix1,jx3);
588 dy13 = _fjsp_sub_v2r8(iy1,jy3);
589 dz13 = _fjsp_sub_v2r8(iz1,jz3);
590 dx21 = _fjsp_sub_v2r8(ix2,jx1);
591 dy21 = _fjsp_sub_v2r8(iy2,jy1);
592 dz21 = _fjsp_sub_v2r8(iz2,jz1);
593 dx22 = _fjsp_sub_v2r8(ix2,jx2);
594 dy22 = _fjsp_sub_v2r8(iy2,jy2);
595 dz22 = _fjsp_sub_v2r8(iz2,jz2);
596 dx23 = _fjsp_sub_v2r8(ix2,jx3);
597 dy23 = _fjsp_sub_v2r8(iy2,jy3);
598 dz23 = _fjsp_sub_v2r8(iz2,jz3);
599 dx31 = _fjsp_sub_v2r8(ix3,jx1);
600 dy31 = _fjsp_sub_v2r8(iy3,jy1);
601 dz31 = _fjsp_sub_v2r8(iz3,jz1);
602 dx32 = _fjsp_sub_v2r8(ix3,jx2);
603 dy32 = _fjsp_sub_v2r8(iy3,jy2);
604 dz32 = _fjsp_sub_v2r8(iz3,jz2);
605 dx33 = _fjsp_sub_v2r8(ix3,jx3);
606 dy33 = _fjsp_sub_v2r8(iy3,jy3);
607 dz33 = _fjsp_sub_v2r8(iz3,jz3);
609 /* Calculate squared distance and things based on it */
610 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
611 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
612 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
613 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
614 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
615 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
616 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
617 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
618 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
619 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
621 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
622 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
623 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
624 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
625 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
626 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
627 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
628 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
629 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
630 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
632 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
633 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
634 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
635 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
636 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
637 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
638 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
639 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
640 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
642 fjx0 = _fjsp_setzero_v2r8();
643 fjy0 = _fjsp_setzero_v2r8();
644 fjz0 = _fjsp_setzero_v2r8();
645 fjx1 = _fjsp_setzero_v2r8();
646 fjy1 = _fjsp_setzero_v2r8();
647 fjz1 = _fjsp_setzero_v2r8();
648 fjx2 = _fjsp_setzero_v2r8();
649 fjy2 = _fjsp_setzero_v2r8();
650 fjz2 = _fjsp_setzero_v2r8();
651 fjx3 = _fjsp_setzero_v2r8();
652 fjy3 = _fjsp_setzero_v2r8();
653 fjz3 = _fjsp_setzero_v2r8();
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
661 /* Calculate table index by multiplying r with table scale and truncate to integer */
662 rt = _fjsp_mul_v2r8(r00,vftabscale);
663 itab_tmp = _fjsp_dtox_v2r8(rt);
664 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
665 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
666 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
671 /* CUBIC SPLINE TABLE DISPERSION */
672 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
673 F = _fjsp_setzero_v2r8();
674 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
675 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
676 H = _fjsp_setzero_v2r8();
677 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
678 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
679 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
680 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
681 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
682 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
684 /* CUBIC SPLINE TABLE REPULSION */
685 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
686 F = _fjsp_setzero_v2r8();
687 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
688 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
689 H = _fjsp_setzero_v2r8();
690 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
691 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
692 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
693 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
694 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
695 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
696 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
697 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
699 /* Update potential sum for this i atom from the interaction with this j atom. */
700 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
701 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
705 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
707 /* Update vectorial force */
708 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
709 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
710 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
712 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
713 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
714 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
716 /**************************
717 * CALCULATE INTERACTIONS *
718 **************************/
720 /* REACTION-FIELD ELECTROSTATICS */
721 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
722 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
724 /* Update potential sum for this i atom from the interaction with this j atom. */
725 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
726 velecsum = _fjsp_add_v2r8(velecsum,velec);
730 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
732 /* Update vectorial force */
733 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
734 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
735 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
737 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
738 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
739 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
745 /* REACTION-FIELD ELECTROSTATICS */
746 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
747 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
749 /* Update potential sum for this i atom from the interaction with this j atom. */
750 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
751 velecsum = _fjsp_add_v2r8(velecsum,velec);
755 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
757 /* Update vectorial force */
758 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
759 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
760 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
762 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
763 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
764 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 /* REACTION-FIELD ELECTROSTATICS */
771 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
772 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
774 /* Update potential sum for this i atom from the interaction with this j atom. */
775 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
776 velecsum = _fjsp_add_v2r8(velecsum,velec);
780 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
782 /* Update vectorial force */
783 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
784 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
785 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
787 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
788 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
789 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 /* REACTION-FIELD ELECTROSTATICS */
796 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
797 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
801 velecsum = _fjsp_add_v2r8(velecsum,velec);
805 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
807 /* Update vectorial force */
808 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
809 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
810 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
812 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
813 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
814 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 /* REACTION-FIELD ELECTROSTATICS */
821 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
822 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
824 /* Update potential sum for this i atom from the interaction with this j atom. */
825 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
826 velecsum = _fjsp_add_v2r8(velecsum,velec);
830 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
832 /* Update vectorial force */
833 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
834 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
835 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
837 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
838 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
839 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 /* REACTION-FIELD ELECTROSTATICS */
846 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
847 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
851 velecsum = _fjsp_add_v2r8(velecsum,velec);
855 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
857 /* Update vectorial force */
858 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
859 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
860 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
862 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
863 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
864 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 /* REACTION-FIELD ELECTROSTATICS */
871 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
872 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
876 velecsum = _fjsp_add_v2r8(velecsum,velec);
880 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
882 /* Update vectorial force */
883 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
884 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
885 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
887 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
888 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
889 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 /* REACTION-FIELD ELECTROSTATICS */
896 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
897 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
901 velecsum = _fjsp_add_v2r8(velecsum,velec);
905 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
907 /* Update vectorial force */
908 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
909 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
910 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
912 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
913 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
914 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
920 /* REACTION-FIELD ELECTROSTATICS */
921 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
922 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
924 /* Update potential sum for this i atom from the interaction with this j atom. */
925 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
926 velecsum = _fjsp_add_v2r8(velecsum,velec);
930 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
932 /* Update vectorial force */
933 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
934 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
935 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
937 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
938 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
939 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
941 gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
943 /* Inner loop uses 377 flops */
946 /* End of innermost loop */
948 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
949 f+i_coord_offset,fshift+i_shift_offset);
952 /* Update potential energies */
953 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
954 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
956 /* Increment number of inner iterations */
957 inneriter += j_index_end - j_index_start;
959 /* Outer loop uses 26 flops */
962 /* Increment number of outer iterations */
965 /* Update outer/inner flops */
967 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*377);
970 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
971 * Electrostatics interaction: ReactionField
972 * VdW interaction: CubicSplineTable
973 * Geometry: Water4-Water4
974 * Calculate force/pot: Force
977 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
978 (t_nblist * gmx_restrict nlist,
979 rvec * gmx_restrict xx,
980 rvec * gmx_restrict ff,
981 t_forcerec * gmx_restrict fr,
982 t_mdatoms * gmx_restrict mdatoms,
983 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
984 t_nrnb * gmx_restrict nrnb)
986 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
987 * just 0 for non-waters.
988 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
989 * jnr indices corresponding to data put in the four positions in the SIMD register.
991 int i_shift_offset,i_coord_offset,outeriter,inneriter;
992 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
994 int j_coord_offsetA,j_coord_offsetB;
995 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
997 real *shiftvec,*fshift,*x,*f;
998 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1000 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1002 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1004 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1006 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1007 int vdwjidx0A,vdwjidx0B;
1008 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1009 int vdwjidx1A,vdwjidx1B;
1010 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1011 int vdwjidx2A,vdwjidx2B;
1012 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1013 int vdwjidx3A,vdwjidx3B;
1014 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1015 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1016 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1017 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1018 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1019 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1020 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1021 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1022 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1023 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1024 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1025 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1028 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1031 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1032 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1033 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1035 _fjsp_v2r8 itab_tmp;
1036 _fjsp_v2r8 dummy_mask,cutoff_mask;
1037 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1038 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1039 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1046 jindex = nlist->jindex;
1048 shiftidx = nlist->shift;
1050 shiftvec = fr->shift_vec[0];
1051 fshift = fr->fshift[0];
1052 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1053 charge = mdatoms->chargeA;
1054 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1055 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1056 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1057 nvdwtype = fr->ntype;
1058 vdwparam = fr->nbfp;
1059 vdwtype = mdatoms->typeA;
1061 vftab = kernel_data->table_vdw->data;
1062 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
1064 /* Setup water-specific parameters */
1065 inr = nlist->iinr[0];
1066 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1067 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1068 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1069 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1071 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1072 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1073 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
1074 vdwjidx0A = 2*vdwtype[inr+0];
1075 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1076 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1077 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1078 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1079 qq13 = _fjsp_mul_v2r8(iq1,jq3);
1080 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1081 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1082 qq23 = _fjsp_mul_v2r8(iq2,jq3);
1083 qq31 = _fjsp_mul_v2r8(iq3,jq1);
1084 qq32 = _fjsp_mul_v2r8(iq3,jq2);
1085 qq33 = _fjsp_mul_v2r8(iq3,jq3);
1087 /* Avoid stupid compiler warnings */
1089 j_coord_offsetA = 0;
1090 j_coord_offsetB = 0;
1095 /* Start outer loop over neighborlists */
1096 for(iidx=0; iidx<nri; iidx++)
1098 /* Load shift vector for this list */
1099 i_shift_offset = DIM*shiftidx[iidx];
1101 /* Load limits for loop over neighbors */
1102 j_index_start = jindex[iidx];
1103 j_index_end = jindex[iidx+1];
1105 /* Get outer coordinate index */
1107 i_coord_offset = DIM*inr;
1109 /* Load i particle coords and add shift vector */
1110 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1111 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1113 fix0 = _fjsp_setzero_v2r8();
1114 fiy0 = _fjsp_setzero_v2r8();
1115 fiz0 = _fjsp_setzero_v2r8();
1116 fix1 = _fjsp_setzero_v2r8();
1117 fiy1 = _fjsp_setzero_v2r8();
1118 fiz1 = _fjsp_setzero_v2r8();
1119 fix2 = _fjsp_setzero_v2r8();
1120 fiy2 = _fjsp_setzero_v2r8();
1121 fiz2 = _fjsp_setzero_v2r8();
1122 fix3 = _fjsp_setzero_v2r8();
1123 fiy3 = _fjsp_setzero_v2r8();
1124 fiz3 = _fjsp_setzero_v2r8();
1126 /* Start inner kernel loop */
1127 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1130 /* Get j neighbor index, and coordinate index */
1132 jnrB = jjnr[jidx+1];
1133 j_coord_offsetA = DIM*jnrA;
1134 j_coord_offsetB = DIM*jnrB;
1136 /* load j atom coordinates */
1137 gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1138 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1139 &jy2,&jz2,&jx3,&jy3,&jz3);
1141 /* Calculate displacement vector */
1142 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1143 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1144 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1145 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1146 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1147 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1148 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1149 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1150 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1151 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1152 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1153 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1154 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1155 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1156 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1157 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1158 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1159 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1160 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1161 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1162 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1163 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1164 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1165 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1166 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1167 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1168 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1169 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1170 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1171 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1173 /* Calculate squared distance and things based on it */
1174 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1175 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1176 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1177 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1178 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1179 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1180 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1181 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1182 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1183 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1185 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1186 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1187 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1188 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1189 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1190 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1191 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1192 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1193 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1194 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1196 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1197 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1198 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1199 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1200 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1201 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1202 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1203 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1204 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1206 fjx0 = _fjsp_setzero_v2r8();
1207 fjy0 = _fjsp_setzero_v2r8();
1208 fjz0 = _fjsp_setzero_v2r8();
1209 fjx1 = _fjsp_setzero_v2r8();
1210 fjy1 = _fjsp_setzero_v2r8();
1211 fjz1 = _fjsp_setzero_v2r8();
1212 fjx2 = _fjsp_setzero_v2r8();
1213 fjy2 = _fjsp_setzero_v2r8();
1214 fjz2 = _fjsp_setzero_v2r8();
1215 fjx3 = _fjsp_setzero_v2r8();
1216 fjy3 = _fjsp_setzero_v2r8();
1217 fjz3 = _fjsp_setzero_v2r8();
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1225 /* Calculate table index by multiplying r with table scale and truncate to integer */
1226 rt = _fjsp_mul_v2r8(r00,vftabscale);
1227 itab_tmp = _fjsp_dtox_v2r8(rt);
1228 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1229 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1230 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1235 /* CUBIC SPLINE TABLE DISPERSION */
1236 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1237 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1238 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1239 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1240 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1241 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1242 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1243 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1244 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1246 /* CUBIC SPLINE TABLE REPULSION */
1247 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1248 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1249 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1250 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1251 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1252 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1253 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1254 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1255 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1256 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1260 /* Update vectorial force */
1261 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1262 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1263 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1265 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1266 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1267 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 /* REACTION-FIELD ELECTROSTATICS */
1274 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1278 /* Update vectorial force */
1279 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1280 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1281 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1283 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1284 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1285 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* REACTION-FIELD ELECTROSTATICS */
1292 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1296 /* Update vectorial force */
1297 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1298 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1299 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1301 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1302 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1303 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1305 /**************************
1306 * CALCULATE INTERACTIONS *
1307 **************************/
1309 /* REACTION-FIELD ELECTROSTATICS */
1310 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1314 /* Update vectorial force */
1315 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1316 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1317 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1319 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1320 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1321 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1323 /**************************
1324 * CALCULATE INTERACTIONS *
1325 **************************/
1327 /* REACTION-FIELD ELECTROSTATICS */
1328 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1332 /* Update vectorial force */
1333 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1334 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1335 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1337 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1338 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1339 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1341 /**************************
1342 * CALCULATE INTERACTIONS *
1343 **************************/
1345 /* REACTION-FIELD ELECTROSTATICS */
1346 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1350 /* Update vectorial force */
1351 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1352 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1353 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1355 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1356 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1357 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1359 /**************************
1360 * CALCULATE INTERACTIONS *
1361 **************************/
1363 /* REACTION-FIELD ELECTROSTATICS */
1364 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1368 /* Update vectorial force */
1369 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1370 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1371 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1373 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1374 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1375 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 /* REACTION-FIELD ELECTROSTATICS */
1382 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1386 /* Update vectorial force */
1387 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1388 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1389 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1391 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1392 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1393 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 /* REACTION-FIELD ELECTROSTATICS */
1400 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1404 /* Update vectorial force */
1405 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1406 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1407 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1409 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1410 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1411 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 /* REACTION-FIELD ELECTROSTATICS */
1418 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1422 /* Update vectorial force */
1423 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1424 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1425 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1427 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1428 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1429 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1431 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);
1433 /* Inner loop uses 324 flops */
1436 if(jidx<j_index_end)
1440 j_coord_offsetA = DIM*jnrA;
1442 /* load j atom coordinates */
1443 gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1444 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1445 &jy2,&jz2,&jx3,&jy3,&jz3);
1447 /* Calculate displacement vector */
1448 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1449 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1450 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1451 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1452 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1453 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1454 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1455 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1456 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1457 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1458 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1459 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1460 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1461 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1462 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1463 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1464 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1465 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1466 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1467 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1468 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1469 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1470 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1471 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1472 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1473 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1474 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1475 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1476 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1477 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1479 /* Calculate squared distance and things based on it */
1480 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1481 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1482 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1483 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1484 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1485 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1486 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1487 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1488 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1489 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1491 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1492 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1493 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1494 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1495 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1496 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1497 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1498 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1499 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1500 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1502 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1503 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1504 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1505 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1506 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1507 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1508 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1509 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1510 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1512 fjx0 = _fjsp_setzero_v2r8();
1513 fjy0 = _fjsp_setzero_v2r8();
1514 fjz0 = _fjsp_setzero_v2r8();
1515 fjx1 = _fjsp_setzero_v2r8();
1516 fjy1 = _fjsp_setzero_v2r8();
1517 fjz1 = _fjsp_setzero_v2r8();
1518 fjx2 = _fjsp_setzero_v2r8();
1519 fjy2 = _fjsp_setzero_v2r8();
1520 fjz2 = _fjsp_setzero_v2r8();
1521 fjx3 = _fjsp_setzero_v2r8();
1522 fjy3 = _fjsp_setzero_v2r8();
1523 fjz3 = _fjsp_setzero_v2r8();
1525 /**************************
1526 * CALCULATE INTERACTIONS *
1527 **************************/
1529 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1531 /* Calculate table index by multiplying r with table scale and truncate to integer */
1532 rt = _fjsp_mul_v2r8(r00,vftabscale);
1533 itab_tmp = _fjsp_dtox_v2r8(rt);
1534 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1535 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1536 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1541 /* CUBIC SPLINE TABLE DISPERSION */
1542 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1543 F = _fjsp_setzero_v2r8();
1544 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1545 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1546 H = _fjsp_setzero_v2r8();
1547 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1548 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1549 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1550 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1552 /* CUBIC SPLINE TABLE REPULSION */
1553 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1554 F = _fjsp_setzero_v2r8();
1555 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1556 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1557 H = _fjsp_setzero_v2r8();
1558 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1559 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1560 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1561 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1562 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1566 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1568 /* Update vectorial force */
1569 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1570 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1571 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1573 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1574 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1575 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1577 /**************************
1578 * CALCULATE INTERACTIONS *
1579 **************************/
1581 /* REACTION-FIELD ELECTROSTATICS */
1582 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1586 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1588 /* Update vectorial force */
1589 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1590 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1591 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1593 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1594 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1595 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1601 /* REACTION-FIELD ELECTROSTATICS */
1602 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1606 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1608 /* Update vectorial force */
1609 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1610 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1611 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1613 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1614 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1615 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1617 /**************************
1618 * CALCULATE INTERACTIONS *
1619 **************************/
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1626 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1628 /* Update vectorial force */
1629 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1630 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1631 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1633 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1634 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1635 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1637 /**************************
1638 * CALCULATE INTERACTIONS *
1639 **************************/
1641 /* REACTION-FIELD ELECTROSTATICS */
1642 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1646 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1648 /* Update vectorial force */
1649 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1650 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1651 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1653 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1654 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1655 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1657 /**************************
1658 * CALCULATE INTERACTIONS *
1659 **************************/
1661 /* REACTION-FIELD ELECTROSTATICS */
1662 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1666 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1668 /* Update vectorial force */
1669 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1670 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1671 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1673 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1674 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1675 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1677 /**************************
1678 * CALCULATE INTERACTIONS *
1679 **************************/
1681 /* REACTION-FIELD ELECTROSTATICS */
1682 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1686 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1688 /* Update vectorial force */
1689 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1690 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1691 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1693 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1694 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1695 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1697 /**************************
1698 * CALCULATE INTERACTIONS *
1699 **************************/
1701 /* REACTION-FIELD ELECTROSTATICS */
1702 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1706 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1708 /* Update vectorial force */
1709 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1710 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1711 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1713 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1714 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1715 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1717 /**************************
1718 * CALCULATE INTERACTIONS *
1719 **************************/
1721 /* REACTION-FIELD ELECTROSTATICS */
1722 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1726 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1728 /* Update vectorial force */
1729 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1730 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1731 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1733 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1734 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1735 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1737 /**************************
1738 * CALCULATE INTERACTIONS *
1739 **************************/
1741 /* REACTION-FIELD ELECTROSTATICS */
1742 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1746 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1748 /* Update vectorial force */
1749 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1750 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1751 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1753 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1754 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1755 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1757 gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1759 /* Inner loop uses 324 flops */
1762 /* End of innermost loop */
1764 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1765 f+i_coord_offset,fshift+i_shift_offset);
1767 /* Increment number of inner iterations */
1768 inneriter += j_index_end - j_index_start;
1770 /* Outer loop uses 24 flops */
1773 /* Increment number of outer iterations */
1776 /* Update outer/inner flops */
1778 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);