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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LJEwald
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
103 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
107 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
108 _fjsp_v2r8 c6grid_00;
109 _fjsp_v2r8 c6grid_01;
110 _fjsp_v2r8 c6grid_02;
111 _fjsp_v2r8 c6grid_10;
112 _fjsp_v2r8 c6grid_11;
113 _fjsp_v2r8 c6grid_12;
114 _fjsp_v2r8 c6grid_20;
115 _fjsp_v2r8 c6grid_21;
116 _fjsp_v2r8 c6grid_22;
118 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
119 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
120 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
121 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
124 _fjsp_v2r8 dummy_mask,cutoff_mask;
125 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
126 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
127 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
134 jindex = nlist->jindex;
136 shiftidx = nlist->shift;
138 shiftvec = fr->shift_vec[0];
139 fshift = fr->fshift[0];
140 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
141 charge = mdatoms->chargeA;
142 nvdwtype = fr->ntype;
144 vdwtype = mdatoms->typeA;
145 vdwgridparam = fr->ljpme_c6grid;
146 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
147 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
148 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
150 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
151 ewtab = fr->ic->tabq_coul_FDV0;
152 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
153 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
155 /* Setup water-specific parameters */
156 inr = nlist->iinr[0];
157 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
158 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
159 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
160 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
162 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
163 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
164 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
165 vdwjidx0A = 2*vdwtype[inr+0];
166 qq00 = _fjsp_mul_v2r8(iq0,jq0);
167 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
168 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
169 c6grid_00 = gmx_fjsp_set1_v2r8(vdwgridparam[vdwioffset0+vdwjidx0A]);
170 qq01 = _fjsp_mul_v2r8(iq0,jq1);
171 qq02 = _fjsp_mul_v2r8(iq0,jq2);
172 qq10 = _fjsp_mul_v2r8(iq1,jq0);
173 qq11 = _fjsp_mul_v2r8(iq1,jq1);
174 qq12 = _fjsp_mul_v2r8(iq1,jq2);
175 qq20 = _fjsp_mul_v2r8(iq2,jq0);
176 qq21 = _fjsp_mul_v2r8(iq2,jq1);
177 qq22 = _fjsp_mul_v2r8(iq2,jq2);
179 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
180 rcutoff_scalar = fr->rcoulomb;
181 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
182 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
184 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
185 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
187 /* Avoid stupid compiler warnings */
195 /* Start outer loop over neighborlists */
196 for(iidx=0; iidx<nri; iidx++)
198 /* Load shift vector for this list */
199 i_shift_offset = DIM*shiftidx[iidx];
201 /* Load limits for loop over neighbors */
202 j_index_start = jindex[iidx];
203 j_index_end = jindex[iidx+1];
205 /* Get outer coordinate index */
207 i_coord_offset = DIM*inr;
209 /* Load i particle coords and add shift vector */
210 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
211 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
213 fix0 = _fjsp_setzero_v2r8();
214 fiy0 = _fjsp_setzero_v2r8();
215 fiz0 = _fjsp_setzero_v2r8();
216 fix1 = _fjsp_setzero_v2r8();
217 fiy1 = _fjsp_setzero_v2r8();
218 fiz1 = _fjsp_setzero_v2r8();
219 fix2 = _fjsp_setzero_v2r8();
220 fiy2 = _fjsp_setzero_v2r8();
221 fiz2 = _fjsp_setzero_v2r8();
223 /* Reset potential sums */
224 velecsum = _fjsp_setzero_v2r8();
225 vvdwsum = _fjsp_setzero_v2r8();
227 /* Start inner kernel loop */
228 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
231 /* Get j neighbor index, and coordinate index */
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
237 /* load j atom coordinates */
238 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
239 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
241 /* Calculate displacement vector */
242 dx00 = _fjsp_sub_v2r8(ix0,jx0);
243 dy00 = _fjsp_sub_v2r8(iy0,jy0);
244 dz00 = _fjsp_sub_v2r8(iz0,jz0);
245 dx01 = _fjsp_sub_v2r8(ix0,jx1);
246 dy01 = _fjsp_sub_v2r8(iy0,jy1);
247 dz01 = _fjsp_sub_v2r8(iz0,jz1);
248 dx02 = _fjsp_sub_v2r8(ix0,jx2);
249 dy02 = _fjsp_sub_v2r8(iy0,jy2);
250 dz02 = _fjsp_sub_v2r8(iz0,jz2);
251 dx10 = _fjsp_sub_v2r8(ix1,jx0);
252 dy10 = _fjsp_sub_v2r8(iy1,jy0);
253 dz10 = _fjsp_sub_v2r8(iz1,jz0);
254 dx11 = _fjsp_sub_v2r8(ix1,jx1);
255 dy11 = _fjsp_sub_v2r8(iy1,jy1);
256 dz11 = _fjsp_sub_v2r8(iz1,jz1);
257 dx12 = _fjsp_sub_v2r8(ix1,jx2);
258 dy12 = _fjsp_sub_v2r8(iy1,jy2);
259 dz12 = _fjsp_sub_v2r8(iz1,jz2);
260 dx20 = _fjsp_sub_v2r8(ix2,jx0);
261 dy20 = _fjsp_sub_v2r8(iy2,jy0);
262 dz20 = _fjsp_sub_v2r8(iz2,jz0);
263 dx21 = _fjsp_sub_v2r8(ix2,jx1);
264 dy21 = _fjsp_sub_v2r8(iy2,jy1);
265 dz21 = _fjsp_sub_v2r8(iz2,jz1);
266 dx22 = _fjsp_sub_v2r8(ix2,jx2);
267 dy22 = _fjsp_sub_v2r8(iy2,jy2);
268 dz22 = _fjsp_sub_v2r8(iz2,jz2);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
272 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
273 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
274 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
275 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
276 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
277 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
278 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
279 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
281 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
282 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
283 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
284 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
285 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
286 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
287 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
288 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
289 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
291 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
292 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
293 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
294 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
295 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
296 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
297 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
298 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
299 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
301 fjx0 = _fjsp_setzero_v2r8();
302 fjy0 = _fjsp_setzero_v2r8();
303 fjz0 = _fjsp_setzero_v2r8();
304 fjx1 = _fjsp_setzero_v2r8();
305 fjy1 = _fjsp_setzero_v2r8();
306 fjz1 = _fjsp_setzero_v2r8();
307 fjx2 = _fjsp_setzero_v2r8();
308 fjy2 = _fjsp_setzero_v2r8();
309 fjz2 = _fjsp_setzero_v2r8();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
318 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
320 /* EWALD ELECTROSTATICS */
322 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
323 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
324 itab_tmp = _fjsp_dtox_v2r8(ewrt);
325 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
326 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
328 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
329 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
330 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
331 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
332 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
333 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
334 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
335 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
336 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
337 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
339 /* Analytical LJ-PME */
340 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
341 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
342 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
343 exponent = gmx_simd_exp_d(-ewcljrsq);
344 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
345 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
346 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
347 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
348 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
349 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
350 _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));
351 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
352 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);
354 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velec = _fjsp_and_v2r8(velec,cutoff_mask);
358 velecsum = _fjsp_add_v2r8(velecsum,velec);
359 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
360 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
362 fscal = _fjsp_add_v2r8(felec,fvdw);
364 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
366 /* Update vectorial force */
367 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
368 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
369 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
371 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
372 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
373 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
384 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
386 /* EWALD ELECTROSTATICS */
388 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
389 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
390 itab_tmp = _fjsp_dtox_v2r8(ewrt);
391 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
392 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
394 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
395 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
396 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
397 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
398 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
399 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
400 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
401 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
402 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
403 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
405 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velec = _fjsp_and_v2r8(velec,cutoff_mask);
409 velecsum = _fjsp_add_v2r8(velecsum,velec);
413 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
415 /* Update vectorial force */
416 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
417 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
418 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
420 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
421 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
422 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
433 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
435 /* EWALD ELECTROSTATICS */
437 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
438 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
439 itab_tmp = _fjsp_dtox_v2r8(ewrt);
440 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
441 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
443 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
444 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
445 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
446 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
447 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
448 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
449 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
450 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
451 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
452 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
454 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _fjsp_and_v2r8(velec,cutoff_mask);
458 velecsum = _fjsp_add_v2r8(velecsum,velec);
462 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
464 /* Update vectorial force */
465 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
466 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
467 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
469 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
470 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
471 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
482 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
484 /* EWALD ELECTROSTATICS */
486 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
487 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
488 itab_tmp = _fjsp_dtox_v2r8(ewrt);
489 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
490 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
492 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
493 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
494 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
495 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
496 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
497 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
498 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
499 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
500 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
501 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
503 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _fjsp_and_v2r8(velec,cutoff_mask);
507 velecsum = _fjsp_add_v2r8(velecsum,velec);
511 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
513 /* Update vectorial force */
514 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
515 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
516 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
518 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
519 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
520 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
531 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
533 /* EWALD ELECTROSTATICS */
535 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
536 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
537 itab_tmp = _fjsp_dtox_v2r8(ewrt);
538 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
539 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
541 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
542 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
543 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
544 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
545 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
546 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
547 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
548 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
549 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
550 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
552 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _fjsp_and_v2r8(velec,cutoff_mask);
556 velecsum = _fjsp_add_v2r8(velecsum,velec);
560 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
562 /* Update vectorial force */
563 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
564 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
565 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
567 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
568 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
569 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
580 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
582 /* EWALD ELECTROSTATICS */
584 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
585 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
586 itab_tmp = _fjsp_dtox_v2r8(ewrt);
587 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
588 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
590 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
591 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
592 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
593 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
594 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
595 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
596 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
597 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
598 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
599 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
601 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velec = _fjsp_and_v2r8(velec,cutoff_mask);
605 velecsum = _fjsp_add_v2r8(velecsum,velec);
609 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
611 /* Update vectorial force */
612 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
613 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
614 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
616 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
617 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
618 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
622 /**************************
623 * CALCULATE INTERACTIONS *
624 **************************/
626 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
629 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
631 /* EWALD ELECTROSTATICS */
633 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
634 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
635 itab_tmp = _fjsp_dtox_v2r8(ewrt);
636 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
637 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
639 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
640 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
641 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
642 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
643 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
644 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
645 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
646 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
647 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
648 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
650 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
652 /* Update potential sum for this i atom from the interaction with this j atom. */
653 velec = _fjsp_and_v2r8(velec,cutoff_mask);
654 velecsum = _fjsp_add_v2r8(velecsum,velec);
658 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
660 /* Update vectorial force */
661 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
662 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
663 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
665 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
666 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
667 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
671 /**************************
672 * CALCULATE INTERACTIONS *
673 **************************/
675 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
678 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
680 /* EWALD ELECTROSTATICS */
682 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
683 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
684 itab_tmp = _fjsp_dtox_v2r8(ewrt);
685 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
686 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
688 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
689 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
690 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
691 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
692 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
693 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
694 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
695 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
696 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
697 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
699 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velec = _fjsp_and_v2r8(velec,cutoff_mask);
703 velecsum = _fjsp_add_v2r8(velecsum,velec);
707 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
709 /* Update vectorial force */
710 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
711 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
712 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
714 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
715 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
716 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
727 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
729 /* EWALD ELECTROSTATICS */
731 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
732 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
733 itab_tmp = _fjsp_dtox_v2r8(ewrt);
734 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
735 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
737 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
738 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
739 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
740 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
741 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
742 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
743 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
744 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
745 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
746 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
748 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
750 /* Update potential sum for this i atom from the interaction with this j atom. */
751 velec = _fjsp_and_v2r8(velec,cutoff_mask);
752 velecsum = _fjsp_add_v2r8(velecsum,velec);
756 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
758 /* Update vectorial force */
759 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
760 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
761 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
763 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
764 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
765 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
769 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
771 /* Inner loop uses 471 flops */
778 j_coord_offsetA = DIM*jnrA;
780 /* load j atom coordinates */
781 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
782 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
784 /* Calculate displacement vector */
785 dx00 = _fjsp_sub_v2r8(ix0,jx0);
786 dy00 = _fjsp_sub_v2r8(iy0,jy0);
787 dz00 = _fjsp_sub_v2r8(iz0,jz0);
788 dx01 = _fjsp_sub_v2r8(ix0,jx1);
789 dy01 = _fjsp_sub_v2r8(iy0,jy1);
790 dz01 = _fjsp_sub_v2r8(iz0,jz1);
791 dx02 = _fjsp_sub_v2r8(ix0,jx2);
792 dy02 = _fjsp_sub_v2r8(iy0,jy2);
793 dz02 = _fjsp_sub_v2r8(iz0,jz2);
794 dx10 = _fjsp_sub_v2r8(ix1,jx0);
795 dy10 = _fjsp_sub_v2r8(iy1,jy0);
796 dz10 = _fjsp_sub_v2r8(iz1,jz0);
797 dx11 = _fjsp_sub_v2r8(ix1,jx1);
798 dy11 = _fjsp_sub_v2r8(iy1,jy1);
799 dz11 = _fjsp_sub_v2r8(iz1,jz1);
800 dx12 = _fjsp_sub_v2r8(ix1,jx2);
801 dy12 = _fjsp_sub_v2r8(iy1,jy2);
802 dz12 = _fjsp_sub_v2r8(iz1,jz2);
803 dx20 = _fjsp_sub_v2r8(ix2,jx0);
804 dy20 = _fjsp_sub_v2r8(iy2,jy0);
805 dz20 = _fjsp_sub_v2r8(iz2,jz0);
806 dx21 = _fjsp_sub_v2r8(ix2,jx1);
807 dy21 = _fjsp_sub_v2r8(iy2,jy1);
808 dz21 = _fjsp_sub_v2r8(iz2,jz1);
809 dx22 = _fjsp_sub_v2r8(ix2,jx2);
810 dy22 = _fjsp_sub_v2r8(iy2,jy2);
811 dz22 = _fjsp_sub_v2r8(iz2,jz2);
813 /* Calculate squared distance and things based on it */
814 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
815 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
816 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
817 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
818 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
819 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
820 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
821 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
822 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
824 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
825 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
826 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
827 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
828 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
829 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
830 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
831 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
832 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
834 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
835 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
836 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
837 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
838 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
839 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
840 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
841 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
842 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
844 fjx0 = _fjsp_setzero_v2r8();
845 fjy0 = _fjsp_setzero_v2r8();
846 fjz0 = _fjsp_setzero_v2r8();
847 fjx1 = _fjsp_setzero_v2r8();
848 fjy1 = _fjsp_setzero_v2r8();
849 fjz1 = _fjsp_setzero_v2r8();
850 fjx2 = _fjsp_setzero_v2r8();
851 fjy2 = _fjsp_setzero_v2r8();
852 fjz2 = _fjsp_setzero_v2r8();
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
861 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
863 /* EWALD ELECTROSTATICS */
865 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
866 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
867 itab_tmp = _fjsp_dtox_v2r8(ewrt);
868 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
869 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
871 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
872 ewtabD = _fjsp_setzero_v2r8();
873 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
874 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
875 ewtabFn = _fjsp_setzero_v2r8();
876 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
877 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
878 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
879 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
880 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
882 /* Analytical LJ-PME */
883 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
884 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
885 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
886 exponent = gmx_simd_exp_d(-ewcljrsq);
887 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
888 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
889 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
890 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
891 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
892 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
893 _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));
894 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
895 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);
897 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _fjsp_and_v2r8(velec,cutoff_mask);
901 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
902 velecsum = _fjsp_add_v2r8(velecsum,velec);
903 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
904 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
905 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
907 fscal = _fjsp_add_v2r8(felec,fvdw);
909 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
911 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
913 /* Update vectorial force */
914 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
915 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
916 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
918 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
919 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
920 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
931 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
933 /* EWALD ELECTROSTATICS */
935 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
936 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
937 itab_tmp = _fjsp_dtox_v2r8(ewrt);
938 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
939 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
941 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
942 ewtabD = _fjsp_setzero_v2r8();
943 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
944 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
945 ewtabFn = _fjsp_setzero_v2r8();
946 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
947 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
948 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
949 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
950 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
952 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _fjsp_and_v2r8(velec,cutoff_mask);
956 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
957 velecsum = _fjsp_add_v2r8(velecsum,velec);
961 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
963 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
965 /* Update vectorial force */
966 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
967 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
968 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
970 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
971 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
972 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
983 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
985 /* EWALD ELECTROSTATICS */
987 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
988 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
989 itab_tmp = _fjsp_dtox_v2r8(ewrt);
990 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
991 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
993 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
994 ewtabD = _fjsp_setzero_v2r8();
995 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
996 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
997 ewtabFn = _fjsp_setzero_v2r8();
998 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
999 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1000 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1001 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
1002 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1004 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1008 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1009 velecsum = _fjsp_add_v2r8(velecsum,velec);
1013 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1015 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1017 /* Update vectorial force */
1018 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1019 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1020 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1022 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1023 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1024 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1028 /**************************
1029 * CALCULATE INTERACTIONS *
1030 **************************/
1032 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1035 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1037 /* EWALD ELECTROSTATICS */
1039 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1040 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1041 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1042 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1043 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1045 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1046 ewtabD = _fjsp_setzero_v2r8();
1047 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1048 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1049 ewtabFn = _fjsp_setzero_v2r8();
1050 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1051 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1052 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1053 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
1054 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1056 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1060 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1061 velecsum = _fjsp_add_v2r8(velecsum,velec);
1065 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1067 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1069 /* Update vectorial force */
1070 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1071 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1072 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1074 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1075 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1076 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1087 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
1089 /* EWALD ELECTROSTATICS */
1091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
1093 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1094 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1095 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1097 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1098 ewtabD = _fjsp_setzero_v2r8();
1099 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1100 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1101 ewtabFn = _fjsp_setzero_v2r8();
1102 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1103 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1104 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1105 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
1106 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1108 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1110 /* Update potential sum for this i atom from the interaction with this j atom. */
1111 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1112 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1113 velecsum = _fjsp_add_v2r8(velecsum,velec);
1117 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1119 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1121 /* Update vectorial force */
1122 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1123 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1124 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1126 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1127 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1128 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1136 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1139 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
1141 /* EWALD ELECTROSTATICS */
1143 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1144 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
1145 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1146 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1147 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1149 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1150 ewtabD = _fjsp_setzero_v2r8();
1151 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1152 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1153 ewtabFn = _fjsp_setzero_v2r8();
1154 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1155 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1156 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1157 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
1158 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1160 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1162 /* Update potential sum for this i atom from the interaction with this j atom. */
1163 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1164 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1165 velecsum = _fjsp_add_v2r8(velecsum,velec);
1169 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1171 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1173 /* Update vectorial force */
1174 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1175 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1176 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1178 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1179 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1180 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1184 /**************************
1185 * CALCULATE INTERACTIONS *
1186 **************************/
1188 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1191 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1193 /* EWALD ELECTROSTATICS */
1195 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1196 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1197 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1198 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1199 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1201 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1202 ewtabD = _fjsp_setzero_v2r8();
1203 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1204 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1205 ewtabFn = _fjsp_setzero_v2r8();
1206 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1207 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1208 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1209 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
1210 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1212 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1214 /* Update potential sum for this i atom from the interaction with this j atom. */
1215 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1216 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1217 velecsum = _fjsp_add_v2r8(velecsum,velec);
1221 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1223 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1225 /* Update vectorial force */
1226 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1227 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1228 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1230 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1231 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1232 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1236 /**************************
1237 * CALCULATE INTERACTIONS *
1238 **************************/
1240 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1243 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
1245 /* EWALD ELECTROSTATICS */
1247 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1248 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
1249 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1250 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1251 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1253 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1254 ewtabD = _fjsp_setzero_v2r8();
1255 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1256 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1257 ewtabFn = _fjsp_setzero_v2r8();
1258 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1259 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1260 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1261 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
1262 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1264 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1266 /* Update potential sum for this i atom from the interaction with this j atom. */
1267 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1268 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1269 velecsum = _fjsp_add_v2r8(velecsum,velec);
1273 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1275 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1277 /* Update vectorial force */
1278 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1279 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1280 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1282 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1283 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1284 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1295 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
1297 /* EWALD ELECTROSTATICS */
1299 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
1301 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1302 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1303 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1305 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1306 ewtabD = _fjsp_setzero_v2r8();
1307 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1308 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1309 ewtabFn = _fjsp_setzero_v2r8();
1310 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1311 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1312 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1313 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
1314 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1316 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1318 /* Update potential sum for this i atom from the interaction with this j atom. */
1319 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1320 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1321 velecsum = _fjsp_add_v2r8(velecsum,velec);
1325 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1327 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1329 /* Update vectorial force */
1330 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1331 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1332 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1334 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1335 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1336 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1340 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1342 /* Inner loop uses 471 flops */
1345 /* End of innermost loop */
1347 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1348 f+i_coord_offset,fshift+i_shift_offset);
1351 /* Update potential energies */
1352 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1353 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1355 /* Increment number of inner iterations */
1356 inneriter += j_index_end - j_index_start;
1358 /* Outer loop uses 20 flops */
1361 /* Increment number of outer iterations */
1364 /* Update outer/inner flops */
1366 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*471);
1369 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sparc64_hpc_ace_double
1370 * Electrostatics interaction: Ewald
1371 * VdW interaction: LJEwald
1372 * Geometry: Water3-Water3
1373 * Calculate force/pot: Force
1376 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sparc64_hpc_ace_double
1377 (t_nblist * gmx_restrict nlist,
1378 rvec * gmx_restrict xx,
1379 rvec * gmx_restrict ff,
1380 t_forcerec * gmx_restrict fr,
1381 t_mdatoms * gmx_restrict mdatoms,
1382 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1383 t_nrnb * gmx_restrict nrnb)
1385 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1386 * just 0 for non-waters.
1387 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1388 * jnr indices corresponding to data put in the four positions in the SIMD register.
1390 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1391 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1393 int j_coord_offsetA,j_coord_offsetB;
1394 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1395 real rcutoff_scalar;
1396 real *shiftvec,*fshift,*x,*f;
1397 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1399 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1401 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1403 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1404 int vdwjidx0A,vdwjidx0B;
1405 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1406 int vdwjidx1A,vdwjidx1B;
1407 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1408 int vdwjidx2A,vdwjidx2B;
1409 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1410 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1411 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1412 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1413 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1414 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1415 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1416 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1417 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1418 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1419 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1422 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1425 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
1426 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1427 _fjsp_v2r8 c6grid_00;
1428 _fjsp_v2r8 c6grid_01;
1429 _fjsp_v2r8 c6grid_02;
1430 _fjsp_v2r8 c6grid_10;
1431 _fjsp_v2r8 c6grid_11;
1432 _fjsp_v2r8 c6grid_12;
1433 _fjsp_v2r8 c6grid_20;
1434 _fjsp_v2r8 c6grid_21;
1435 _fjsp_v2r8 c6grid_22;
1437 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1438 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
1439 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
1440 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1442 _fjsp_v2r8 itab_tmp;
1443 _fjsp_v2r8 dummy_mask,cutoff_mask;
1444 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1445 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1446 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1453 jindex = nlist->jindex;
1455 shiftidx = nlist->shift;
1457 shiftvec = fr->shift_vec[0];
1458 fshift = fr->fshift[0];
1459 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1460 charge = mdatoms->chargeA;
1461 nvdwtype = fr->ntype;
1462 vdwparam = fr->nbfp;
1463 vdwtype = mdatoms->typeA;
1464 vdwgridparam = fr->ljpme_c6grid;
1465 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
1466 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
1467 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
1469 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1470 ewtab = fr->ic->tabq_coul_F;
1471 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1472 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1474 /* Setup water-specific parameters */
1475 inr = nlist->iinr[0];
1476 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1477 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1478 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1479 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1481 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1482 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1483 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1484 vdwjidx0A = 2*vdwtype[inr+0];
1485 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1486 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1487 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1488 c6grid_00 = gmx_fjsp_set1_v2r8(vdwgridparam[vdwioffset0+vdwjidx0A]);
1489 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1490 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1491 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1492 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1493 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1494 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1495 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1496 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1498 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1499 rcutoff_scalar = fr->rcoulomb;
1500 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1501 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1503 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1504 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
1506 /* Avoid stupid compiler warnings */
1508 j_coord_offsetA = 0;
1509 j_coord_offsetB = 0;
1514 /* Start outer loop over neighborlists */
1515 for(iidx=0; iidx<nri; iidx++)
1517 /* Load shift vector for this list */
1518 i_shift_offset = DIM*shiftidx[iidx];
1520 /* Load limits for loop over neighbors */
1521 j_index_start = jindex[iidx];
1522 j_index_end = jindex[iidx+1];
1524 /* Get outer coordinate index */
1526 i_coord_offset = DIM*inr;
1528 /* Load i particle coords and add shift vector */
1529 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1530 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1532 fix0 = _fjsp_setzero_v2r8();
1533 fiy0 = _fjsp_setzero_v2r8();
1534 fiz0 = _fjsp_setzero_v2r8();
1535 fix1 = _fjsp_setzero_v2r8();
1536 fiy1 = _fjsp_setzero_v2r8();
1537 fiz1 = _fjsp_setzero_v2r8();
1538 fix2 = _fjsp_setzero_v2r8();
1539 fiy2 = _fjsp_setzero_v2r8();
1540 fiz2 = _fjsp_setzero_v2r8();
1542 /* Start inner kernel loop */
1543 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1546 /* Get j neighbor index, and coordinate index */
1548 jnrB = jjnr[jidx+1];
1549 j_coord_offsetA = DIM*jnrA;
1550 j_coord_offsetB = DIM*jnrB;
1552 /* load j atom coordinates */
1553 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1554 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1556 /* Calculate displacement vector */
1557 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1558 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1559 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1560 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1561 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1562 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1563 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1564 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1565 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1566 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1567 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1568 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1569 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1570 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1571 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1572 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1573 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1574 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1575 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1576 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1577 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1578 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1579 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1580 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1581 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1582 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1583 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1585 /* Calculate squared distance and things based on it */
1586 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1587 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1588 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1589 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1590 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1591 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1592 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1593 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1594 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1596 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1597 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1598 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1599 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1600 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1601 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1602 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1603 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1604 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1606 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1607 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1608 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1609 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1610 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1611 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1612 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1613 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1614 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1616 fjx0 = _fjsp_setzero_v2r8();
1617 fjy0 = _fjsp_setzero_v2r8();
1618 fjz0 = _fjsp_setzero_v2r8();
1619 fjx1 = _fjsp_setzero_v2r8();
1620 fjy1 = _fjsp_setzero_v2r8();
1621 fjz1 = _fjsp_setzero_v2r8();
1622 fjx2 = _fjsp_setzero_v2r8();
1623 fjy2 = _fjsp_setzero_v2r8();
1624 fjz2 = _fjsp_setzero_v2r8();
1626 /**************************
1627 * CALCULATE INTERACTIONS *
1628 **************************/
1630 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1633 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1635 /* EWALD ELECTROSTATICS */
1637 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1638 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
1639 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1640 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1641 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1643 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1645 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1646 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1648 /* Analytical LJ-PME */
1649 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1650 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
1651 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1652 exponent = gmx_simd_exp_d(-ewcljrsq);
1653 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1654 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1655 /* f6A = 6 * C6grid * (1 - poly) */
1656 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
1657 /* f6B = C6grid * exponent * beta^6 */
1658 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1659 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1660 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1662 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1664 fscal = _fjsp_add_v2r8(felec,fvdw);
1666 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1668 /* Update vectorial force */
1669 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1670 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1671 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1673 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1674 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1675 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1679 /**************************
1680 * CALCULATE INTERACTIONS *
1681 **************************/
1683 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1686 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
1688 /* EWALD ELECTROSTATICS */
1690 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1691 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
1692 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1693 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1694 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1696 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1698 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1699 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
1701 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1705 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1707 /* Update vectorial force */
1708 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1709 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1710 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1712 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1713 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1714 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1725 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
1727 /* EWALD ELECTROSTATICS */
1729 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1730 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
1731 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1732 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1733 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1735 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1737 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1738 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1740 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1744 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1746 /* Update vectorial force */
1747 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1748 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1749 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1751 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1752 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1753 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1757 /**************************
1758 * CALCULATE INTERACTIONS *
1759 **************************/
1761 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1764 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1766 /* EWALD ELECTROSTATICS */
1768 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1769 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1770 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1771 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1772 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1774 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1776 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1777 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1779 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1783 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1785 /* Update vectorial force */
1786 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1787 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1788 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1790 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1791 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1792 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1803 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
1805 /* EWALD ELECTROSTATICS */
1807 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1808 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
1809 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1810 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1811 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1813 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1815 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1816 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1818 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1822 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1824 /* Update vectorial force */
1825 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1826 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1827 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1829 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1830 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1831 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1835 /**************************
1836 * CALCULATE INTERACTIONS *
1837 **************************/
1839 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1842 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
1844 /* EWALD ELECTROSTATICS */
1846 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1847 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
1848 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1849 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1850 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1852 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1854 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1855 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1857 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1861 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1863 /* Update vectorial force */
1864 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1865 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1866 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1868 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1869 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1870 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1874 /**************************
1875 * CALCULATE INTERACTIONS *
1876 **************************/
1878 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1881 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1883 /* EWALD ELECTROSTATICS */
1885 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1886 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1887 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1888 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1889 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1891 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1893 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1894 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1896 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1900 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1902 /* Update vectorial force */
1903 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1904 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1905 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1907 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1908 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1909 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1917 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1920 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
1922 /* EWALD ELECTROSTATICS */
1924 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1925 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
1926 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1927 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1928 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1930 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1932 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1933 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1935 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1939 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1941 /* Update vectorial force */
1942 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1943 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1944 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1946 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1947 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1948 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1952 /**************************
1953 * CALCULATE INTERACTIONS *
1954 **************************/
1956 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1959 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
1961 /* EWALD ELECTROSTATICS */
1963 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1964 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
1965 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1966 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1967 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1969 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1971 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1972 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1974 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1978 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1980 /* Update vectorial force */
1981 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1982 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1983 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1985 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1986 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1987 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1991 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1993 /* Inner loop uses 400 flops */
1996 if(jidx<j_index_end)
2000 j_coord_offsetA = DIM*jnrA;
2002 /* load j atom coordinates */
2003 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
2004 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2006 /* Calculate displacement vector */
2007 dx00 = _fjsp_sub_v2r8(ix0,jx0);
2008 dy00 = _fjsp_sub_v2r8(iy0,jy0);
2009 dz00 = _fjsp_sub_v2r8(iz0,jz0);
2010 dx01 = _fjsp_sub_v2r8(ix0,jx1);
2011 dy01 = _fjsp_sub_v2r8(iy0,jy1);
2012 dz01 = _fjsp_sub_v2r8(iz0,jz1);
2013 dx02 = _fjsp_sub_v2r8(ix0,jx2);
2014 dy02 = _fjsp_sub_v2r8(iy0,jy2);
2015 dz02 = _fjsp_sub_v2r8(iz0,jz2);
2016 dx10 = _fjsp_sub_v2r8(ix1,jx0);
2017 dy10 = _fjsp_sub_v2r8(iy1,jy0);
2018 dz10 = _fjsp_sub_v2r8(iz1,jz0);
2019 dx11 = _fjsp_sub_v2r8(ix1,jx1);
2020 dy11 = _fjsp_sub_v2r8(iy1,jy1);
2021 dz11 = _fjsp_sub_v2r8(iz1,jz1);
2022 dx12 = _fjsp_sub_v2r8(ix1,jx2);
2023 dy12 = _fjsp_sub_v2r8(iy1,jy2);
2024 dz12 = _fjsp_sub_v2r8(iz1,jz2);
2025 dx20 = _fjsp_sub_v2r8(ix2,jx0);
2026 dy20 = _fjsp_sub_v2r8(iy2,jy0);
2027 dz20 = _fjsp_sub_v2r8(iz2,jz0);
2028 dx21 = _fjsp_sub_v2r8(ix2,jx1);
2029 dy21 = _fjsp_sub_v2r8(iy2,jy1);
2030 dz21 = _fjsp_sub_v2r8(iz2,jz1);
2031 dx22 = _fjsp_sub_v2r8(ix2,jx2);
2032 dy22 = _fjsp_sub_v2r8(iy2,jy2);
2033 dz22 = _fjsp_sub_v2r8(iz2,jz2);
2035 /* Calculate squared distance and things based on it */
2036 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
2037 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
2038 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
2039 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
2040 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2041 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2042 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
2043 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2044 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2046 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
2047 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
2048 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
2049 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
2050 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
2051 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
2052 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
2053 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
2054 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
2056 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
2057 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
2058 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
2059 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
2060 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
2061 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
2062 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
2063 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
2064 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
2066 fjx0 = _fjsp_setzero_v2r8();
2067 fjy0 = _fjsp_setzero_v2r8();
2068 fjz0 = _fjsp_setzero_v2r8();
2069 fjx1 = _fjsp_setzero_v2r8();
2070 fjy1 = _fjsp_setzero_v2r8();
2071 fjz1 = _fjsp_setzero_v2r8();
2072 fjx2 = _fjsp_setzero_v2r8();
2073 fjy2 = _fjsp_setzero_v2r8();
2074 fjz2 = _fjsp_setzero_v2r8();
2076 /**************************
2077 * CALCULATE INTERACTIONS *
2078 **************************/
2080 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
2083 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
2085 /* EWALD ELECTROSTATICS */
2087 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2088 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
2089 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2090 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2091 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2093 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2094 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2095 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
2097 /* Analytical LJ-PME */
2098 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
2099 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
2100 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
2101 exponent = gmx_simd_exp_d(-ewcljrsq);
2102 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2103 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
2104 /* f6A = 6 * C6grid * (1 - poly) */
2105 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
2106 /* f6B = C6grid * exponent * beta^6 */
2107 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
2108 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2109 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2111 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
2113 fscal = _fjsp_add_v2r8(felec,fvdw);
2115 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2117 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2119 /* Update vectorial force */
2120 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
2121 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2122 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2124 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2125 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2126 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2130 /**************************
2131 * CALCULATE INTERACTIONS *
2132 **************************/
2134 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
2137 r01 = _fjsp_mul_v2r8(rsq01,rinv01);
2139 /* EWALD ELECTROSTATICS */
2141 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2142 ewrt = _fjsp_mul_v2r8(r01,ewtabscale);
2143 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2144 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2145 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2147 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2148 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2149 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
2151 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
2155 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2157 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2159 /* Update vectorial force */
2160 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
2161 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
2162 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
2164 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
2165 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
2166 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
2170 /**************************
2171 * CALCULATE INTERACTIONS *
2172 **************************/
2174 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
2177 r02 = _fjsp_mul_v2r8(rsq02,rinv02);
2179 /* EWALD ELECTROSTATICS */
2181 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2182 ewrt = _fjsp_mul_v2r8(r02,ewtabscale);
2183 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2184 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2185 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2187 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2188 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2189 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
2191 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
2195 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2197 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2199 /* Update vectorial force */
2200 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
2201 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
2202 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
2204 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
2205 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
2206 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
2210 /**************************
2211 * CALCULATE INTERACTIONS *
2212 **************************/
2214 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
2217 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
2219 /* EWALD ELECTROSTATICS */
2221 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2222 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
2223 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2224 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2225 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2227 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2228 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2229 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
2231 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
2235 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2237 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2239 /* Update vectorial force */
2240 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
2241 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
2242 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
2244 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
2245 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
2246 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
2250 /**************************
2251 * CALCULATE INTERACTIONS *
2252 **************************/
2254 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2257 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
2259 /* EWALD ELECTROSTATICS */
2261 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2262 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
2263 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2264 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2265 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2267 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2268 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2269 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2271 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2275 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2277 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2279 /* Update vectorial force */
2280 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
2281 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2282 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2284 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2285 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2286 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2290 /**************************
2291 * CALCULATE INTERACTIONS *
2292 **************************/
2294 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2297 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
2299 /* EWALD ELECTROSTATICS */
2301 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2302 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
2303 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2304 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2305 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2307 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2308 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2309 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2311 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2315 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2317 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2319 /* Update vectorial force */
2320 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
2321 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2322 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2324 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2325 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2326 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2330 /**************************
2331 * CALCULATE INTERACTIONS *
2332 **************************/
2334 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
2337 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
2339 /* EWALD ELECTROSTATICS */
2341 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2342 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
2343 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2344 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2345 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2347 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2348 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2349 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
2351 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
2355 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2357 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2359 /* Update vectorial force */
2360 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
2361 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
2362 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
2364 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
2365 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
2366 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
2370 /**************************
2371 * CALCULATE INTERACTIONS *
2372 **************************/
2374 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2377 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
2379 /* EWALD ELECTROSTATICS */
2381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2382 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
2383 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2384 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2385 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2387 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2388 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2389 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2391 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2395 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2397 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2399 /* Update vectorial force */
2400 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
2401 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2402 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2404 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2405 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2406 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2410 /**************************
2411 * CALCULATE INTERACTIONS *
2412 **************************/
2414 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2417 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
2419 /* EWALD ELECTROSTATICS */
2421 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2422 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
2423 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2424 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2425 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2427 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2428 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2429 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2431 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2435 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2437 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2439 /* Update vectorial force */
2440 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
2441 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2442 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2444 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2445 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2446 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2450 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2452 /* Inner loop uses 400 flops */
2455 /* End of innermost loop */
2457 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2458 f+i_coord_offset,fshift+i_shift_offset);
2460 /* Increment number of inner iterations */
2461 inneriter += j_index_end - j_index_start;
2463 /* Outer loop uses 18 flops */
2466 /* Increment number of outer iterations */
2469 /* Update outer/inner flops */
2471 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*400);