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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_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: LJEwald
55 * Geometry: Water3-Water3
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 int vdwjidx1A,vdwjidx1B;
90 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
95 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
96 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
109 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
110 _fjsp_v2r8 c6grid_00;
111 _fjsp_v2r8 c6grid_01;
112 _fjsp_v2r8 c6grid_02;
113 _fjsp_v2r8 c6grid_10;
114 _fjsp_v2r8 c6grid_11;
115 _fjsp_v2r8 c6grid_12;
116 _fjsp_v2r8 c6grid_20;
117 _fjsp_v2r8 c6grid_21;
118 _fjsp_v2r8 c6grid_22;
120 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
121 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
122 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
123 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
126 _fjsp_v2r8 dummy_mask,cutoff_mask;
127 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
128 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
129 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
136 jindex = nlist->jindex;
138 shiftidx = nlist->shift;
140 shiftvec = fr->shift_vec[0];
141 fshift = fr->fshift[0];
142 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
143 charge = mdatoms->chargeA;
144 nvdwtype = fr->ntype;
146 vdwtype = mdatoms->typeA;
147 vdwgridparam = fr->ljpme_c6grid;
148 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
149 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
150 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
152 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
153 ewtab = fr->ic->tabq_coul_FDV0;
154 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
155 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
157 /* Setup water-specific parameters */
158 inr = nlist->iinr[0];
159 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
160 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
161 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
162 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
164 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
165 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
166 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
167 vdwjidx0A = 2*vdwtype[inr+0];
168 qq00 = _fjsp_mul_v2r8(iq0,jq0);
169 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
170 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
171 c6grid_00 = gmx_fjsp_set1_v2r8(vdwgridparam[vdwioffset0+vdwjidx0A]);
172 qq01 = _fjsp_mul_v2r8(iq0,jq1);
173 qq02 = _fjsp_mul_v2r8(iq0,jq2);
174 qq10 = _fjsp_mul_v2r8(iq1,jq0);
175 qq11 = _fjsp_mul_v2r8(iq1,jq1);
176 qq12 = _fjsp_mul_v2r8(iq1,jq2);
177 qq20 = _fjsp_mul_v2r8(iq2,jq0);
178 qq21 = _fjsp_mul_v2r8(iq2,jq1);
179 qq22 = _fjsp_mul_v2r8(iq2,jq2);
181 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
182 rcutoff_scalar = fr->rcoulomb;
183 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
184 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
186 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
187 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
189 /* Avoid stupid compiler warnings */
197 /* Start outer loop over neighborlists */
198 for(iidx=0; iidx<nri; iidx++)
200 /* Load shift vector for this list */
201 i_shift_offset = DIM*shiftidx[iidx];
203 /* Load limits for loop over neighbors */
204 j_index_start = jindex[iidx];
205 j_index_end = jindex[iidx+1];
207 /* Get outer coordinate index */
209 i_coord_offset = DIM*inr;
211 /* Load i particle coords and add shift vector */
212 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
213 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
215 fix0 = _fjsp_setzero_v2r8();
216 fiy0 = _fjsp_setzero_v2r8();
217 fiz0 = _fjsp_setzero_v2r8();
218 fix1 = _fjsp_setzero_v2r8();
219 fiy1 = _fjsp_setzero_v2r8();
220 fiz1 = _fjsp_setzero_v2r8();
221 fix2 = _fjsp_setzero_v2r8();
222 fiy2 = _fjsp_setzero_v2r8();
223 fiz2 = _fjsp_setzero_v2r8();
225 /* Reset potential sums */
226 velecsum = _fjsp_setzero_v2r8();
227 vvdwsum = _fjsp_setzero_v2r8();
229 /* Start inner kernel loop */
230 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
233 /* Get j neighbor index, and coordinate index */
236 j_coord_offsetA = DIM*jnrA;
237 j_coord_offsetB = DIM*jnrB;
239 /* load j atom coordinates */
240 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
241 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
243 /* Calculate displacement vector */
244 dx00 = _fjsp_sub_v2r8(ix0,jx0);
245 dy00 = _fjsp_sub_v2r8(iy0,jy0);
246 dz00 = _fjsp_sub_v2r8(iz0,jz0);
247 dx01 = _fjsp_sub_v2r8(ix0,jx1);
248 dy01 = _fjsp_sub_v2r8(iy0,jy1);
249 dz01 = _fjsp_sub_v2r8(iz0,jz1);
250 dx02 = _fjsp_sub_v2r8(ix0,jx2);
251 dy02 = _fjsp_sub_v2r8(iy0,jy2);
252 dz02 = _fjsp_sub_v2r8(iz0,jz2);
253 dx10 = _fjsp_sub_v2r8(ix1,jx0);
254 dy10 = _fjsp_sub_v2r8(iy1,jy0);
255 dz10 = _fjsp_sub_v2r8(iz1,jz0);
256 dx11 = _fjsp_sub_v2r8(ix1,jx1);
257 dy11 = _fjsp_sub_v2r8(iy1,jy1);
258 dz11 = _fjsp_sub_v2r8(iz1,jz1);
259 dx12 = _fjsp_sub_v2r8(ix1,jx2);
260 dy12 = _fjsp_sub_v2r8(iy1,jy2);
261 dz12 = _fjsp_sub_v2r8(iz1,jz2);
262 dx20 = _fjsp_sub_v2r8(ix2,jx0);
263 dy20 = _fjsp_sub_v2r8(iy2,jy0);
264 dz20 = _fjsp_sub_v2r8(iz2,jz0);
265 dx21 = _fjsp_sub_v2r8(ix2,jx1);
266 dy21 = _fjsp_sub_v2r8(iy2,jy1);
267 dz21 = _fjsp_sub_v2r8(iz2,jz1);
268 dx22 = _fjsp_sub_v2r8(ix2,jx2);
269 dy22 = _fjsp_sub_v2r8(iy2,jy2);
270 dz22 = _fjsp_sub_v2r8(iz2,jz2);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
274 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
275 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
276 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
277 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
278 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
279 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
280 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
281 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
283 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
284 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
285 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
286 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
287 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
288 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
289 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
290 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
291 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
293 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
294 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
295 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
296 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
297 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
298 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
299 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
300 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
301 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
303 fjx0 = _fjsp_setzero_v2r8();
304 fjy0 = _fjsp_setzero_v2r8();
305 fjz0 = _fjsp_setzero_v2r8();
306 fjx1 = _fjsp_setzero_v2r8();
307 fjy1 = _fjsp_setzero_v2r8();
308 fjz1 = _fjsp_setzero_v2r8();
309 fjx2 = _fjsp_setzero_v2r8();
310 fjy2 = _fjsp_setzero_v2r8();
311 fjz2 = _fjsp_setzero_v2r8();
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
320 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
322 /* EWALD ELECTROSTATICS */
324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
325 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
326 itab_tmp = _fjsp_dtox_v2r8(ewrt);
327 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
328 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
330 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
331 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
332 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
333 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
334 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
335 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
336 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
337 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
338 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
339 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
341 /* Analytical LJ-PME */
342 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
343 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
344 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
345 exponent = gmx_simd_exp_d(ewcljrsq);
346 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
347 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
348 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
349 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
350 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
351 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
352 _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
353 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
354 fvdw = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
356 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velec = _fjsp_and_v2r8(velec,cutoff_mask);
360 velecsum = _fjsp_add_v2r8(velecsum,velec);
361 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
362 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
364 fscal = _fjsp_add_v2r8(felec,fvdw);
366 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
368 /* Update vectorial force */
369 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
370 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
371 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
373 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
374 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
375 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
386 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
388 /* EWALD ELECTROSTATICS */
390 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
391 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
392 itab_tmp = _fjsp_dtox_v2r8(ewrt);
393 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
394 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
396 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
397 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
398 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
399 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
400 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
401 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
402 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
403 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
404 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
405 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
407 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _fjsp_and_v2r8(velec,cutoff_mask);
411 velecsum = _fjsp_add_v2r8(velecsum,velec);
415 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
417 /* Update vectorial force */
418 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
419 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
420 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
422 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
423 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
424 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
435 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
437 /* EWALD ELECTROSTATICS */
439 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
440 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
441 itab_tmp = _fjsp_dtox_v2r8(ewrt);
442 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
443 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
445 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
446 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
447 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
448 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
449 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
450 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
451 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
452 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
453 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
454 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
456 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velec = _fjsp_and_v2r8(velec,cutoff_mask);
460 velecsum = _fjsp_add_v2r8(velecsum,velec);
464 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
466 /* Update vectorial force */
467 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
468 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
469 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
471 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
472 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
473 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
484 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
486 /* EWALD ELECTROSTATICS */
488 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
489 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
490 itab_tmp = _fjsp_dtox_v2r8(ewrt);
491 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
492 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
494 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
495 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
496 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
497 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
498 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
499 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
500 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
501 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
502 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
503 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
505 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _fjsp_and_v2r8(velec,cutoff_mask);
509 velecsum = _fjsp_add_v2r8(velecsum,velec);
513 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
515 /* Update vectorial force */
516 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
517 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
518 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
520 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
521 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
522 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
533 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
535 /* EWALD ELECTROSTATICS */
537 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
538 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
539 itab_tmp = _fjsp_dtox_v2r8(ewrt);
540 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
541 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
543 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
544 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
545 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
546 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
547 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
548 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
549 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
550 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
551 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
552 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
554 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _fjsp_and_v2r8(velec,cutoff_mask);
558 velecsum = _fjsp_add_v2r8(velecsum,velec);
562 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
564 /* Update vectorial force */
565 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
566 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
567 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
569 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
570 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
571 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
582 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
584 /* EWALD ELECTROSTATICS */
586 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
587 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
588 itab_tmp = _fjsp_dtox_v2r8(ewrt);
589 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
590 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
592 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
593 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
594 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
595 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
596 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
597 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
598 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
599 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
600 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
601 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
603 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _fjsp_and_v2r8(velec,cutoff_mask);
607 velecsum = _fjsp_add_v2r8(velecsum,velec);
611 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
613 /* Update vectorial force */
614 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
615 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
616 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
618 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
619 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
620 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
631 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
633 /* EWALD ELECTROSTATICS */
635 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
636 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
637 itab_tmp = _fjsp_dtox_v2r8(ewrt);
638 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
639 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
641 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
642 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
643 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
644 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
645 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
646 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
647 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
648 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
649 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
650 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
652 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
654 /* Update potential sum for this i atom from the interaction with this j atom. */
655 velec = _fjsp_and_v2r8(velec,cutoff_mask);
656 velecsum = _fjsp_add_v2r8(velecsum,velec);
660 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
662 /* Update vectorial force */
663 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
664 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
665 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
667 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
668 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
669 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
677 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
680 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
682 /* EWALD ELECTROSTATICS */
684 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
685 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
686 itab_tmp = _fjsp_dtox_v2r8(ewrt);
687 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
688 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
690 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
691 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
692 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
693 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
694 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
695 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
696 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
697 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
698 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
699 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
701 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 velec = _fjsp_and_v2r8(velec,cutoff_mask);
705 velecsum = _fjsp_add_v2r8(velecsum,velec);
709 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
711 /* Update vectorial force */
712 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
713 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
714 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
716 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
717 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
718 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
726 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
729 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
731 /* EWALD ELECTROSTATICS */
733 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
734 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
735 itab_tmp = _fjsp_dtox_v2r8(ewrt);
736 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
737 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
739 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
740 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
741 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
742 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
743 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
744 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
745 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
746 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
747 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
748 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
750 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 velec = _fjsp_and_v2r8(velec,cutoff_mask);
754 velecsum = _fjsp_add_v2r8(velecsum,velec);
758 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
760 /* Update vectorial force */
761 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
762 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
763 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
765 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
766 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
767 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
771 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
773 /* Inner loop uses 471 flops */
780 j_coord_offsetA = DIM*jnrA;
782 /* load j atom coordinates */
783 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
784 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
786 /* Calculate displacement vector */
787 dx00 = _fjsp_sub_v2r8(ix0,jx0);
788 dy00 = _fjsp_sub_v2r8(iy0,jy0);
789 dz00 = _fjsp_sub_v2r8(iz0,jz0);
790 dx01 = _fjsp_sub_v2r8(ix0,jx1);
791 dy01 = _fjsp_sub_v2r8(iy0,jy1);
792 dz01 = _fjsp_sub_v2r8(iz0,jz1);
793 dx02 = _fjsp_sub_v2r8(ix0,jx2);
794 dy02 = _fjsp_sub_v2r8(iy0,jy2);
795 dz02 = _fjsp_sub_v2r8(iz0,jz2);
796 dx10 = _fjsp_sub_v2r8(ix1,jx0);
797 dy10 = _fjsp_sub_v2r8(iy1,jy0);
798 dz10 = _fjsp_sub_v2r8(iz1,jz0);
799 dx11 = _fjsp_sub_v2r8(ix1,jx1);
800 dy11 = _fjsp_sub_v2r8(iy1,jy1);
801 dz11 = _fjsp_sub_v2r8(iz1,jz1);
802 dx12 = _fjsp_sub_v2r8(ix1,jx2);
803 dy12 = _fjsp_sub_v2r8(iy1,jy2);
804 dz12 = _fjsp_sub_v2r8(iz1,jz2);
805 dx20 = _fjsp_sub_v2r8(ix2,jx0);
806 dy20 = _fjsp_sub_v2r8(iy2,jy0);
807 dz20 = _fjsp_sub_v2r8(iz2,jz0);
808 dx21 = _fjsp_sub_v2r8(ix2,jx1);
809 dy21 = _fjsp_sub_v2r8(iy2,jy1);
810 dz21 = _fjsp_sub_v2r8(iz2,jz1);
811 dx22 = _fjsp_sub_v2r8(ix2,jx2);
812 dy22 = _fjsp_sub_v2r8(iy2,jy2);
813 dz22 = _fjsp_sub_v2r8(iz2,jz2);
815 /* Calculate squared distance and things based on it */
816 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
817 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
818 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
819 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
820 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
821 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
822 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
823 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
824 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
826 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
827 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
828 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
829 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
830 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
831 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
832 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
833 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
834 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
836 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
837 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
838 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
839 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
840 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
841 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
842 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
843 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
844 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
846 fjx0 = _fjsp_setzero_v2r8();
847 fjy0 = _fjsp_setzero_v2r8();
848 fjz0 = _fjsp_setzero_v2r8();
849 fjx1 = _fjsp_setzero_v2r8();
850 fjy1 = _fjsp_setzero_v2r8();
851 fjz1 = _fjsp_setzero_v2r8();
852 fjx2 = _fjsp_setzero_v2r8();
853 fjy2 = _fjsp_setzero_v2r8();
854 fjz2 = _fjsp_setzero_v2r8();
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
863 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
865 /* EWALD ELECTROSTATICS */
867 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
868 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
869 itab_tmp = _fjsp_dtox_v2r8(ewrt);
870 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
871 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
873 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
874 ewtabD = _fjsp_setzero_v2r8();
875 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
876 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
877 ewtabFn = _fjsp_setzero_v2r8();
878 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
879 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
880 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
881 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
882 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
884 /* Analytical LJ-PME */
885 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
886 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
887 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
888 exponent = gmx_simd_exp_d(ewcljrsq);
889 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
890 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
891 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
892 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
893 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
894 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
895 _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
896 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
897 fvdw = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
899 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
901 /* Update potential sum for this i atom from the interaction with this j atom. */
902 velec = _fjsp_and_v2r8(velec,cutoff_mask);
903 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
904 velecsum = _fjsp_add_v2r8(velecsum,velec);
905 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
906 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
907 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
909 fscal = _fjsp_add_v2r8(felec,fvdw);
911 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
913 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
915 /* Update vectorial force */
916 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
917 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
918 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
920 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
921 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
922 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
930 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
933 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
935 /* EWALD ELECTROSTATICS */
937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
938 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
939 itab_tmp = _fjsp_dtox_v2r8(ewrt);
940 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
941 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
943 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
944 ewtabD = _fjsp_setzero_v2r8();
945 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
946 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
947 ewtabFn = _fjsp_setzero_v2r8();
948 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
949 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
950 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
951 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
952 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
954 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
956 /* Update potential sum for this i atom from the interaction with this j atom. */
957 velec = _fjsp_and_v2r8(velec,cutoff_mask);
958 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
959 velecsum = _fjsp_add_v2r8(velecsum,velec);
963 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
965 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
967 /* Update vectorial force */
968 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
969 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
970 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
972 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
973 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
974 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
985 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
987 /* EWALD ELECTROSTATICS */
989 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
990 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
991 itab_tmp = _fjsp_dtox_v2r8(ewrt);
992 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
993 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
995 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
996 ewtabD = _fjsp_setzero_v2r8();
997 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
998 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
999 ewtabFn = _fjsp_setzero_v2r8();
1000 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1001 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1002 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1003 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
1004 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1006 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1008 /* Update potential sum for this i atom from the interaction with this j atom. */
1009 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1010 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1011 velecsum = _fjsp_add_v2r8(velecsum,velec);
1015 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1017 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1019 /* Update vectorial force */
1020 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1021 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1022 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1024 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1025 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1026 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1037 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1039 /* EWALD ELECTROSTATICS */
1041 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1042 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1043 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1044 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1045 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1047 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1048 ewtabD = _fjsp_setzero_v2r8();
1049 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1050 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1051 ewtabFn = _fjsp_setzero_v2r8();
1052 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1053 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1054 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1055 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
1056 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1058 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1060 /* Update potential sum for this i atom from the interaction with this j atom. */
1061 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1062 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1063 velecsum = _fjsp_add_v2r8(velecsum,velec);
1067 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1069 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1071 /* Update vectorial force */
1072 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1073 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1074 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1076 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1077 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1078 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1089 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
1091 /* EWALD ELECTROSTATICS */
1093 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1094 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
1095 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1096 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1097 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1099 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1100 ewtabD = _fjsp_setzero_v2r8();
1101 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1102 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1103 ewtabFn = _fjsp_setzero_v2r8();
1104 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1105 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1106 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1107 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
1108 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1110 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1112 /* Update potential sum for this i atom from the interaction with this j atom. */
1113 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1114 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1115 velecsum = _fjsp_add_v2r8(velecsum,velec);
1119 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1121 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1123 /* Update vectorial force */
1124 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1125 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1126 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1128 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1129 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1130 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1134 /**************************
1135 * CALCULATE INTERACTIONS *
1136 **************************/
1138 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1141 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
1143 /* EWALD ELECTROSTATICS */
1145 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
1147 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1148 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1149 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1151 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1152 ewtabD = _fjsp_setzero_v2r8();
1153 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1154 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1155 ewtabFn = _fjsp_setzero_v2r8();
1156 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1157 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1158 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1159 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
1160 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1162 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1164 /* Update potential sum for this i atom from the interaction with this j atom. */
1165 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1166 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1167 velecsum = _fjsp_add_v2r8(velecsum,velec);
1171 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1173 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1175 /* Update vectorial force */
1176 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1177 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1178 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1180 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1181 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1182 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1186 /**************************
1187 * CALCULATE INTERACTIONS *
1188 **************************/
1190 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1193 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1195 /* EWALD ELECTROSTATICS */
1197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1198 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1199 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1200 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1201 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1203 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1204 ewtabD = _fjsp_setzero_v2r8();
1205 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1206 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1207 ewtabFn = _fjsp_setzero_v2r8();
1208 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1209 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1210 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1211 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
1212 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1214 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1216 /* Update potential sum for this i atom from the interaction with this j atom. */
1217 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1218 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1219 velecsum = _fjsp_add_v2r8(velecsum,velec);
1223 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1225 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1227 /* Update vectorial force */
1228 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1229 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1230 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1232 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1233 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1234 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1238 /**************************
1239 * CALCULATE INTERACTIONS *
1240 **************************/
1242 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1245 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
1247 /* EWALD ELECTROSTATICS */
1249 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1250 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
1251 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1252 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1253 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1255 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1256 ewtabD = _fjsp_setzero_v2r8();
1257 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1258 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1259 ewtabFn = _fjsp_setzero_v2r8();
1260 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1261 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1262 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1263 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
1264 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1266 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1268 /* Update potential sum for this i atom from the interaction with this j atom. */
1269 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1270 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1271 velecsum = _fjsp_add_v2r8(velecsum,velec);
1275 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1277 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1279 /* Update vectorial force */
1280 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1281 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1282 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1284 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1285 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1286 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1297 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
1299 /* EWALD ELECTROSTATICS */
1301 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1302 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
1303 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1304 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1305 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1307 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1308 ewtabD = _fjsp_setzero_v2r8();
1309 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1310 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1311 ewtabFn = _fjsp_setzero_v2r8();
1312 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1313 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1314 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1315 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
1316 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1318 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1320 /* Update potential sum for this i atom from the interaction with this j atom. */
1321 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1322 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1323 velecsum = _fjsp_add_v2r8(velecsum,velec);
1327 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1329 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1331 /* Update vectorial force */
1332 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1333 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1334 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1336 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1337 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1338 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1342 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1344 /* Inner loop uses 471 flops */
1347 /* End of innermost loop */
1349 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1350 f+i_coord_offset,fshift+i_shift_offset);
1353 /* Update potential energies */
1354 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1355 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1357 /* Increment number of inner iterations */
1358 inneriter += j_index_end - j_index_start;
1360 /* Outer loop uses 20 flops */
1363 /* Increment number of outer iterations */
1366 /* Update outer/inner flops */
1368 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*471);
1371 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sparc64_hpc_ace_double
1372 * Electrostatics interaction: Ewald
1373 * VdW interaction: LJEwald
1374 * Geometry: Water3-Water3
1375 * Calculate force/pot: Force
1378 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sparc64_hpc_ace_double
1379 (t_nblist * gmx_restrict nlist,
1380 rvec * gmx_restrict xx,
1381 rvec * gmx_restrict ff,
1382 t_forcerec * gmx_restrict fr,
1383 t_mdatoms * gmx_restrict mdatoms,
1384 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1385 t_nrnb * gmx_restrict nrnb)
1387 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1388 * just 0 for non-waters.
1389 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1390 * jnr indices corresponding to data put in the four positions in the SIMD register.
1392 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1393 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1395 int j_coord_offsetA,j_coord_offsetB;
1396 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1397 real rcutoff_scalar;
1398 real *shiftvec,*fshift,*x,*f;
1399 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1401 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1403 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1405 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1406 int vdwjidx0A,vdwjidx0B;
1407 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1408 int vdwjidx1A,vdwjidx1B;
1409 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1410 int vdwjidx2A,vdwjidx2B;
1411 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1412 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1413 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1414 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1415 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1416 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1417 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1418 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1419 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1420 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1421 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1424 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1427 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1428 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1429 _fjsp_v2r8 c6grid_00;
1430 _fjsp_v2r8 c6grid_01;
1431 _fjsp_v2r8 c6grid_02;
1432 _fjsp_v2r8 c6grid_10;
1433 _fjsp_v2r8 c6grid_11;
1434 _fjsp_v2r8 c6grid_12;
1435 _fjsp_v2r8 c6grid_20;
1436 _fjsp_v2r8 c6grid_21;
1437 _fjsp_v2r8 c6grid_22;
1439 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1440 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
1441 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
1442 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1444 _fjsp_v2r8 itab_tmp;
1445 _fjsp_v2r8 dummy_mask,cutoff_mask;
1446 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1447 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1448 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1455 jindex = nlist->jindex;
1457 shiftidx = nlist->shift;
1459 shiftvec = fr->shift_vec[0];
1460 fshift = fr->fshift[0];
1461 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1462 charge = mdatoms->chargeA;
1463 nvdwtype = fr->ntype;
1464 vdwparam = fr->nbfp;
1465 vdwtype = mdatoms->typeA;
1466 vdwgridparam = fr->ljpme_c6grid;
1467 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
1468 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
1469 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
1471 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1472 ewtab = fr->ic->tabq_coul_F;
1473 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1474 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1476 /* Setup water-specific parameters */
1477 inr = nlist->iinr[0];
1478 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1479 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1480 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1481 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1483 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1484 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1485 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1486 vdwjidx0A = 2*vdwtype[inr+0];
1487 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1488 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1489 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1490 c6grid_00 = gmx_fjsp_set1_v2r8(vdwgridparam[vdwioffset0+vdwjidx0A]);
1491 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1492 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1493 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1494 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1495 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1496 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1497 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1498 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1500 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1501 rcutoff_scalar = fr->rcoulomb;
1502 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1503 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1505 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1506 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
1508 /* Avoid stupid compiler warnings */
1510 j_coord_offsetA = 0;
1511 j_coord_offsetB = 0;
1516 /* Start outer loop over neighborlists */
1517 for(iidx=0; iidx<nri; iidx++)
1519 /* Load shift vector for this list */
1520 i_shift_offset = DIM*shiftidx[iidx];
1522 /* Load limits for loop over neighbors */
1523 j_index_start = jindex[iidx];
1524 j_index_end = jindex[iidx+1];
1526 /* Get outer coordinate index */
1528 i_coord_offset = DIM*inr;
1530 /* Load i particle coords and add shift vector */
1531 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1532 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1534 fix0 = _fjsp_setzero_v2r8();
1535 fiy0 = _fjsp_setzero_v2r8();
1536 fiz0 = _fjsp_setzero_v2r8();
1537 fix1 = _fjsp_setzero_v2r8();
1538 fiy1 = _fjsp_setzero_v2r8();
1539 fiz1 = _fjsp_setzero_v2r8();
1540 fix2 = _fjsp_setzero_v2r8();
1541 fiy2 = _fjsp_setzero_v2r8();
1542 fiz2 = _fjsp_setzero_v2r8();
1544 /* Start inner kernel loop */
1545 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1548 /* Get j neighbor index, and coordinate index */
1550 jnrB = jjnr[jidx+1];
1551 j_coord_offsetA = DIM*jnrA;
1552 j_coord_offsetB = DIM*jnrB;
1554 /* load j atom coordinates */
1555 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1556 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1558 /* Calculate displacement vector */
1559 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1560 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1561 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1562 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1563 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1564 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1565 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1566 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1567 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1568 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1569 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1570 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1571 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1572 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1573 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1574 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1575 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1576 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1577 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1578 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1579 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1580 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1581 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1582 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1583 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1584 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1585 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1587 /* Calculate squared distance and things based on it */
1588 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1589 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1590 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1591 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1592 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1593 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1594 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1595 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1596 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1598 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1599 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1600 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1601 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1602 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1603 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1604 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1605 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1606 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1608 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1609 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1610 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1611 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1612 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1613 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1614 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1615 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1616 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1618 fjx0 = _fjsp_setzero_v2r8();
1619 fjy0 = _fjsp_setzero_v2r8();
1620 fjz0 = _fjsp_setzero_v2r8();
1621 fjx1 = _fjsp_setzero_v2r8();
1622 fjy1 = _fjsp_setzero_v2r8();
1623 fjz1 = _fjsp_setzero_v2r8();
1624 fjx2 = _fjsp_setzero_v2r8();
1625 fjy2 = _fjsp_setzero_v2r8();
1626 fjz2 = _fjsp_setzero_v2r8();
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1635 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1637 /* EWALD ELECTROSTATICS */
1639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1640 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
1641 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1642 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1643 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1645 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1647 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1648 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1650 /* Analytical LJ-PME */
1651 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1652 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
1653 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1654 exponent = gmx_simd_exp_d(ewcljrsq);
1655 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1656 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1657 /* f6A = 6 * C6grid * (1 - poly) */
1658 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
1659 /* f6B = C6grid * exponent * beta^6 */
1660 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1661 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1662 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1664 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1666 fscal = _fjsp_add_v2r8(felec,fvdw);
1668 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1670 /* Update vectorial force */
1671 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1672 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1673 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1675 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1676 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1677 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1681 /**************************
1682 * CALCULATE INTERACTIONS *
1683 **************************/
1685 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1688 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
1690 /* EWALD ELECTROSTATICS */
1692 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1693 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
1694 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1695 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1696 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1698 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1700 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1701 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
1703 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1707 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1709 /* Update vectorial force */
1710 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1711 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1712 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1714 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1715 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1716 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1727 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
1729 /* EWALD ELECTROSTATICS */
1731 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1732 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
1733 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1734 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1735 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1737 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1739 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1740 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1742 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1746 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1748 /* Update vectorial force */
1749 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1750 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1751 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1753 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1754 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1755 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1759 /**************************
1760 * CALCULATE INTERACTIONS *
1761 **************************/
1763 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1766 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1768 /* EWALD ELECTROSTATICS */
1770 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1771 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1772 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1773 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1774 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1776 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1778 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1779 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1781 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1785 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1787 /* Update vectorial force */
1788 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1789 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1790 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1792 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1793 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1794 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1798 /**************************
1799 * CALCULATE INTERACTIONS *
1800 **************************/
1802 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1805 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
1807 /* EWALD ELECTROSTATICS */
1809 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1810 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
1811 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1812 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1813 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1815 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1817 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1818 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1820 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1824 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1826 /* Update vectorial force */
1827 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1828 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1829 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1831 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1832 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1833 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1844 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
1846 /* EWALD ELECTROSTATICS */
1848 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1849 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
1850 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1851 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1852 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1854 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1856 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1857 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1859 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1863 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1865 /* Update vectorial force */
1866 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1867 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1868 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1870 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1871 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1872 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1876 /**************************
1877 * CALCULATE INTERACTIONS *
1878 **************************/
1880 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1883 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1885 /* EWALD ELECTROSTATICS */
1887 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1888 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1889 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1890 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1891 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1893 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1895 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1896 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1898 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1902 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1904 /* Update vectorial force */
1905 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1906 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1907 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1909 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1910 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1911 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1915 /**************************
1916 * CALCULATE INTERACTIONS *
1917 **************************/
1919 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1922 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
1924 /* EWALD ELECTROSTATICS */
1926 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1927 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
1928 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1929 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1930 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1932 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1934 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1935 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1937 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1941 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1943 /* Update vectorial force */
1944 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1945 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1946 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1948 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1949 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1950 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1954 /**************************
1955 * CALCULATE INTERACTIONS *
1956 **************************/
1958 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1961 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
1963 /* EWALD ELECTROSTATICS */
1965 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1966 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
1967 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1968 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1969 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1971 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1973 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1974 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1976 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1980 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1982 /* Update vectorial force */
1983 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1984 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1985 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1987 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1988 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1989 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1993 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1995 /* Inner loop uses 400 flops */
1998 if(jidx<j_index_end)
2002 j_coord_offsetA = DIM*jnrA;
2004 /* load j atom coordinates */
2005 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
2006 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2008 /* Calculate displacement vector */
2009 dx00 = _fjsp_sub_v2r8(ix0,jx0);
2010 dy00 = _fjsp_sub_v2r8(iy0,jy0);
2011 dz00 = _fjsp_sub_v2r8(iz0,jz0);
2012 dx01 = _fjsp_sub_v2r8(ix0,jx1);
2013 dy01 = _fjsp_sub_v2r8(iy0,jy1);
2014 dz01 = _fjsp_sub_v2r8(iz0,jz1);
2015 dx02 = _fjsp_sub_v2r8(ix0,jx2);
2016 dy02 = _fjsp_sub_v2r8(iy0,jy2);
2017 dz02 = _fjsp_sub_v2r8(iz0,jz2);
2018 dx10 = _fjsp_sub_v2r8(ix1,jx0);
2019 dy10 = _fjsp_sub_v2r8(iy1,jy0);
2020 dz10 = _fjsp_sub_v2r8(iz1,jz0);
2021 dx11 = _fjsp_sub_v2r8(ix1,jx1);
2022 dy11 = _fjsp_sub_v2r8(iy1,jy1);
2023 dz11 = _fjsp_sub_v2r8(iz1,jz1);
2024 dx12 = _fjsp_sub_v2r8(ix1,jx2);
2025 dy12 = _fjsp_sub_v2r8(iy1,jy2);
2026 dz12 = _fjsp_sub_v2r8(iz1,jz2);
2027 dx20 = _fjsp_sub_v2r8(ix2,jx0);
2028 dy20 = _fjsp_sub_v2r8(iy2,jy0);
2029 dz20 = _fjsp_sub_v2r8(iz2,jz0);
2030 dx21 = _fjsp_sub_v2r8(ix2,jx1);
2031 dy21 = _fjsp_sub_v2r8(iy2,jy1);
2032 dz21 = _fjsp_sub_v2r8(iz2,jz1);
2033 dx22 = _fjsp_sub_v2r8(ix2,jx2);
2034 dy22 = _fjsp_sub_v2r8(iy2,jy2);
2035 dz22 = _fjsp_sub_v2r8(iz2,jz2);
2037 /* Calculate squared distance and things based on it */
2038 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
2039 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
2040 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
2041 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
2042 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2043 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2044 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
2045 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2046 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2048 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
2049 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
2050 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
2051 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
2052 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
2053 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
2054 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
2055 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
2056 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
2058 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
2059 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
2060 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
2061 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
2062 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
2063 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
2064 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
2065 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
2066 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
2068 fjx0 = _fjsp_setzero_v2r8();
2069 fjy0 = _fjsp_setzero_v2r8();
2070 fjz0 = _fjsp_setzero_v2r8();
2071 fjx1 = _fjsp_setzero_v2r8();
2072 fjy1 = _fjsp_setzero_v2r8();
2073 fjz1 = _fjsp_setzero_v2r8();
2074 fjx2 = _fjsp_setzero_v2r8();
2075 fjy2 = _fjsp_setzero_v2r8();
2076 fjz2 = _fjsp_setzero_v2r8();
2078 /**************************
2079 * CALCULATE INTERACTIONS *
2080 **************************/
2082 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
2085 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
2087 /* EWALD ELECTROSTATICS */
2089 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2090 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
2091 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2092 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2093 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2095 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2096 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2097 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
2099 /* Analytical LJ-PME */
2100 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
2101 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
2102 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
2103 exponent = gmx_simd_exp_d(ewcljrsq);
2104 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2105 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
2106 /* f6A = 6 * C6grid * (1 - poly) */
2107 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
2108 /* f6B = C6grid * exponent * beta^6 */
2109 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
2110 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2111 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2113 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
2115 fscal = _fjsp_add_v2r8(felec,fvdw);
2117 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2119 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2121 /* Update vectorial force */
2122 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
2123 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2124 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2126 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2127 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2128 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2132 /**************************
2133 * CALCULATE INTERACTIONS *
2134 **************************/
2136 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
2139 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
2141 /* EWALD ELECTROSTATICS */
2143 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2144 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
2145 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2146 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2147 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2149 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2150 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2151 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
2153 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
2157 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2159 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2161 /* Update vectorial force */
2162 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
2163 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
2164 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
2166 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
2167 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
2168 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
2172 /**************************
2173 * CALCULATE INTERACTIONS *
2174 **************************/
2176 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
2179 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
2181 /* EWALD ELECTROSTATICS */
2183 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2184 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
2185 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2186 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2187 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2189 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2190 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2191 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
2193 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
2197 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2199 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2201 /* Update vectorial force */
2202 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
2203 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
2204 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
2206 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
2207 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
2208 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
2212 /**************************
2213 * CALCULATE INTERACTIONS *
2214 **************************/
2216 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
2219 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
2221 /* EWALD ELECTROSTATICS */
2223 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2224 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
2225 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2226 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2227 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2229 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2230 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2231 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
2233 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
2237 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2239 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2241 /* Update vectorial force */
2242 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
2243 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
2244 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
2246 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
2247 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
2248 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
2252 /**************************
2253 * CALCULATE INTERACTIONS *
2254 **************************/
2256 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2259 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
2261 /* EWALD ELECTROSTATICS */
2263 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2264 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
2265 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2266 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2267 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2269 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2270 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2271 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2273 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2277 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2279 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2281 /* Update vectorial force */
2282 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
2283 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2284 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2286 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2287 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2288 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2292 /**************************
2293 * CALCULATE INTERACTIONS *
2294 **************************/
2296 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2299 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
2301 /* EWALD ELECTROSTATICS */
2303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2304 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
2305 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2306 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2307 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2309 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2310 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2311 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2313 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2317 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2319 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2321 /* Update vectorial force */
2322 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
2323 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2324 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2326 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2327 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2328 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2332 /**************************
2333 * CALCULATE INTERACTIONS *
2334 **************************/
2336 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
2339 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
2341 /* EWALD ELECTROSTATICS */
2343 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2344 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
2345 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2346 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2347 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2349 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2350 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2351 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
2353 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
2357 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2359 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2361 /* Update vectorial force */
2362 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
2363 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
2364 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
2366 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
2367 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
2368 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
2372 /**************************
2373 * CALCULATE INTERACTIONS *
2374 **************************/
2376 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2379 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
2381 /* EWALD ELECTROSTATICS */
2383 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2384 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
2385 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2386 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2387 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2389 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2390 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2391 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2393 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2397 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2399 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2401 /* Update vectorial force */
2402 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
2403 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2404 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2406 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2407 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2408 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2412 /**************************
2413 * CALCULATE INTERACTIONS *
2414 **************************/
2416 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2419 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
2421 /* EWALD ELECTROSTATICS */
2423 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2424 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
2425 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2426 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2427 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2429 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2430 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2431 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2433 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2437 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2439 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2441 /* Update vectorial force */
2442 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
2443 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2444 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2446 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2447 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2448 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2452 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2454 /* Inner loop uses 400 flops */
2457 /* End of innermost loop */
2459 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2460 f+i_coord_offset,fshift+i_shift_offset);
2462 /* Increment number of inner iterations */
2463 inneriter += j_index_end - j_index_start;
2465 /* Outer loop uses 18 flops */
2468 /* Increment number of outer iterations */
2471 /* Update outer/inner flops */
2473 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*400);