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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4W4_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: None
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEwSw_VdwNone_GeomW4W4_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B;
92 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
93 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
94 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
95 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
96 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
97 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
98 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
99 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
100 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
101 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
104 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
106 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
107 real rswitch_scalar,d_scalar;
109 _fjsp_v2r8 dummy_mask,cutoff_mask;
110 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
111 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
112 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
126 charge = mdatoms->chargeA;
128 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
131 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
136 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
137 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
139 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
140 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
141 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
142 qq11 = _fjsp_mul_v2r8(iq1,jq1);
143 qq12 = _fjsp_mul_v2r8(iq1,jq2);
144 qq13 = _fjsp_mul_v2r8(iq1,jq3);
145 qq21 = _fjsp_mul_v2r8(iq2,jq1);
146 qq22 = _fjsp_mul_v2r8(iq2,jq2);
147 qq23 = _fjsp_mul_v2r8(iq2,jq3);
148 qq31 = _fjsp_mul_v2r8(iq3,jq1);
149 qq32 = _fjsp_mul_v2r8(iq3,jq2);
150 qq33 = _fjsp_mul_v2r8(iq3,jq3);
152 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
153 rcutoff_scalar = fr->rcoulomb;
154 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
155 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
157 rswitch_scalar = fr->rcoulomb_switch;
158 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
159 /* Setup switch parameters */
160 d_scalar = rcutoff_scalar-rswitch_scalar;
161 d = gmx_fjsp_set1_v2r8(d_scalar);
162 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
163 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
164 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
165 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
166 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
167 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
169 /* Avoid stupid compiler warnings */
177 /* Start outer loop over neighborlists */
178 for(iidx=0; iidx<nri; iidx++)
180 /* Load shift vector for this list */
181 i_shift_offset = DIM*shiftidx[iidx];
183 /* Load limits for loop over neighbors */
184 j_index_start = jindex[iidx];
185 j_index_end = jindex[iidx+1];
187 /* Get outer coordinate index */
189 i_coord_offset = DIM*inr;
191 /* Load i particle coords and add shift vector */
192 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
193 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
195 fix1 = _fjsp_setzero_v2r8();
196 fiy1 = _fjsp_setzero_v2r8();
197 fiz1 = _fjsp_setzero_v2r8();
198 fix2 = _fjsp_setzero_v2r8();
199 fiy2 = _fjsp_setzero_v2r8();
200 fiz2 = _fjsp_setzero_v2r8();
201 fix3 = _fjsp_setzero_v2r8();
202 fiy3 = _fjsp_setzero_v2r8();
203 fiz3 = _fjsp_setzero_v2r8();
205 /* Reset potential sums */
206 velecsum = _fjsp_setzero_v2r8();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
212 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
218 /* load j atom coordinates */
219 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
220 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
222 /* Calculate displacement vector */
223 dx11 = _fjsp_sub_v2r8(ix1,jx1);
224 dy11 = _fjsp_sub_v2r8(iy1,jy1);
225 dz11 = _fjsp_sub_v2r8(iz1,jz1);
226 dx12 = _fjsp_sub_v2r8(ix1,jx2);
227 dy12 = _fjsp_sub_v2r8(iy1,jy2);
228 dz12 = _fjsp_sub_v2r8(iz1,jz2);
229 dx13 = _fjsp_sub_v2r8(ix1,jx3);
230 dy13 = _fjsp_sub_v2r8(iy1,jy3);
231 dz13 = _fjsp_sub_v2r8(iz1,jz3);
232 dx21 = _fjsp_sub_v2r8(ix2,jx1);
233 dy21 = _fjsp_sub_v2r8(iy2,jy1);
234 dz21 = _fjsp_sub_v2r8(iz2,jz1);
235 dx22 = _fjsp_sub_v2r8(ix2,jx2);
236 dy22 = _fjsp_sub_v2r8(iy2,jy2);
237 dz22 = _fjsp_sub_v2r8(iz2,jz2);
238 dx23 = _fjsp_sub_v2r8(ix2,jx3);
239 dy23 = _fjsp_sub_v2r8(iy2,jy3);
240 dz23 = _fjsp_sub_v2r8(iz2,jz3);
241 dx31 = _fjsp_sub_v2r8(ix3,jx1);
242 dy31 = _fjsp_sub_v2r8(iy3,jy1);
243 dz31 = _fjsp_sub_v2r8(iz3,jz1);
244 dx32 = _fjsp_sub_v2r8(ix3,jx2);
245 dy32 = _fjsp_sub_v2r8(iy3,jy2);
246 dz32 = _fjsp_sub_v2r8(iz3,jz2);
247 dx33 = _fjsp_sub_v2r8(ix3,jx3);
248 dy33 = _fjsp_sub_v2r8(iy3,jy3);
249 dz33 = _fjsp_sub_v2r8(iz3,jz3);
251 /* Calculate squared distance and things based on it */
252 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
253 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
254 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
255 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
256 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
257 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
258 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
259 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
260 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
262 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
263 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
264 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
265 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
266 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
267 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
268 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
269 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
270 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
272 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
273 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
274 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
275 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
276 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
277 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
278 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
279 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
280 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
282 fjx1 = _fjsp_setzero_v2r8();
283 fjy1 = _fjsp_setzero_v2r8();
284 fjz1 = _fjsp_setzero_v2r8();
285 fjx2 = _fjsp_setzero_v2r8();
286 fjy2 = _fjsp_setzero_v2r8();
287 fjz2 = _fjsp_setzero_v2r8();
288 fjx3 = _fjsp_setzero_v2r8();
289 fjy3 = _fjsp_setzero_v2r8();
290 fjz3 = _fjsp_setzero_v2r8();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
299 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
301 /* EWALD ELECTROSTATICS */
303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
304 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
305 itab_tmp = _fjsp_dtox_v2r8(ewrt);
306 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
307 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
309 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
310 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
311 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
312 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
313 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
314 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
315 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
316 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
317 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
318 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
320 d = _fjsp_sub_v2r8(r11,rswitch);
321 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
322 d2 = _fjsp_mul_v2r8(d,d);
323 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
325 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
327 /* Evaluate switch function */
328 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
329 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
330 velec = _fjsp_mul_v2r8(velec,sw);
331 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _fjsp_and_v2r8(velec,cutoff_mask);
335 velecsum = _fjsp_add_v2r8(velecsum,velec);
339 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
341 /* Update vectorial force */
342 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
343 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
344 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
346 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
347 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
348 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
359 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
361 /* EWALD ELECTROSTATICS */
363 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
364 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
365 itab_tmp = _fjsp_dtox_v2r8(ewrt);
366 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
367 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
369 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
370 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
371 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
372 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
373 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
374 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
375 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
376 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
377 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
378 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
380 d = _fjsp_sub_v2r8(r12,rswitch);
381 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
382 d2 = _fjsp_mul_v2r8(d,d);
383 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
385 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
387 /* Evaluate switch function */
388 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
389 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
390 velec = _fjsp_mul_v2r8(velec,sw);
391 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velec = _fjsp_and_v2r8(velec,cutoff_mask);
395 velecsum = _fjsp_add_v2r8(velecsum,velec);
399 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
401 /* Update vectorial force */
402 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
403 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
404 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
406 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
407 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
408 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
419 r13 = _fjsp_mul_v2r8(rsq13,rinv13);
421 /* EWALD ELECTROSTATICS */
423 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
424 ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
425 itab_tmp = _fjsp_dtox_v2r8(ewrt);
426 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
427 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
429 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
430 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
431 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
432 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
433 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
434 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
435 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
436 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
437 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
438 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
440 d = _fjsp_sub_v2r8(r13,rswitch);
441 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
442 d2 = _fjsp_mul_v2r8(d,d);
443 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
445 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
447 /* Evaluate switch function */
448 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
449 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
450 velec = _fjsp_mul_v2r8(velec,sw);
451 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velec = _fjsp_and_v2r8(velec,cutoff_mask);
455 velecsum = _fjsp_add_v2r8(velecsum,velec);
459 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
461 /* Update vectorial force */
462 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
463 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
464 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
466 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
467 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
468 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
479 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
481 /* EWALD ELECTROSTATICS */
483 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
484 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
485 itab_tmp = _fjsp_dtox_v2r8(ewrt);
486 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
487 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
489 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
490 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
491 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
492 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
493 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
494 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
495 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
496 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
497 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
498 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
500 d = _fjsp_sub_v2r8(r21,rswitch);
501 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
502 d2 = _fjsp_mul_v2r8(d,d);
503 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
505 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
507 /* Evaluate switch function */
508 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
509 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
510 velec = _fjsp_mul_v2r8(velec,sw);
511 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _fjsp_and_v2r8(velec,cutoff_mask);
515 velecsum = _fjsp_add_v2r8(velecsum,velec);
519 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
521 /* Update vectorial force */
522 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
523 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
524 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
526 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
527 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
528 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
539 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
541 /* EWALD ELECTROSTATICS */
543 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
544 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
545 itab_tmp = _fjsp_dtox_v2r8(ewrt);
546 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
547 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
549 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
550 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
551 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
552 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
553 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
554 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
555 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
556 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
557 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
558 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
560 d = _fjsp_sub_v2r8(r22,rswitch);
561 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
562 d2 = _fjsp_mul_v2r8(d,d);
563 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
565 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
567 /* Evaluate switch function */
568 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
569 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
570 velec = _fjsp_mul_v2r8(velec,sw);
571 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
573 /* Update potential sum for this i atom from the interaction with this j atom. */
574 velec = _fjsp_and_v2r8(velec,cutoff_mask);
575 velecsum = _fjsp_add_v2r8(velecsum,velec);
579 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
581 /* Update vectorial force */
582 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
583 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
584 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
586 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
587 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
588 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
596 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
599 r23 = _fjsp_mul_v2r8(rsq23,rinv23);
601 /* EWALD ELECTROSTATICS */
603 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
604 ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
605 itab_tmp = _fjsp_dtox_v2r8(ewrt);
606 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
607 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
609 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
610 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
611 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
612 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
613 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
614 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
615 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
616 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
617 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
618 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
620 d = _fjsp_sub_v2r8(r23,rswitch);
621 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
622 d2 = _fjsp_mul_v2r8(d,d);
623 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
625 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
627 /* Evaluate switch function */
628 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
629 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
630 velec = _fjsp_mul_v2r8(velec,sw);
631 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _fjsp_and_v2r8(velec,cutoff_mask);
635 velecsum = _fjsp_add_v2r8(velecsum,velec);
639 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
641 /* Update vectorial force */
642 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
643 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
644 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
646 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
647 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
648 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
652 /**************************
653 * CALCULATE INTERACTIONS *
654 **************************/
656 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
659 r31 = _fjsp_mul_v2r8(rsq31,rinv31);
661 /* EWALD ELECTROSTATICS */
663 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
664 ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
665 itab_tmp = _fjsp_dtox_v2r8(ewrt);
666 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
667 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
669 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
670 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
671 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
672 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
673 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
674 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
675 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
676 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
677 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
678 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
680 d = _fjsp_sub_v2r8(r31,rswitch);
681 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
682 d2 = _fjsp_mul_v2r8(d,d);
683 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
685 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
687 /* Evaluate switch function */
688 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
689 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
690 velec = _fjsp_mul_v2r8(velec,sw);
691 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
693 /* Update potential sum for this i atom from the interaction with this j atom. */
694 velec = _fjsp_and_v2r8(velec,cutoff_mask);
695 velecsum = _fjsp_add_v2r8(velecsum,velec);
699 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
701 /* Update vectorial force */
702 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
703 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
704 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
706 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
707 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
708 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
712 /**************************
713 * CALCULATE INTERACTIONS *
714 **************************/
716 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
719 r32 = _fjsp_mul_v2r8(rsq32,rinv32);
721 /* EWALD ELECTROSTATICS */
723 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
724 ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
725 itab_tmp = _fjsp_dtox_v2r8(ewrt);
726 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
727 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
729 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
730 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
731 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
732 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
733 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
734 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
735 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
736 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
737 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
738 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
740 d = _fjsp_sub_v2r8(r32,rswitch);
741 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
742 d2 = _fjsp_mul_v2r8(d,d);
743 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
745 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
747 /* Evaluate switch function */
748 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
749 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
750 velec = _fjsp_mul_v2r8(velec,sw);
751 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 velec = _fjsp_and_v2r8(velec,cutoff_mask);
755 velecsum = _fjsp_add_v2r8(velecsum,velec);
759 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
761 /* Update vectorial force */
762 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
763 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
764 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
766 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
767 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
768 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
772 /**************************
773 * CALCULATE INTERACTIONS *
774 **************************/
776 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
779 r33 = _fjsp_mul_v2r8(rsq33,rinv33);
781 /* EWALD ELECTROSTATICS */
783 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
784 ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
785 itab_tmp = _fjsp_dtox_v2r8(ewrt);
786 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
787 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
789 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
790 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
791 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
792 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
793 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
794 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
795 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
796 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
797 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
798 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
800 d = _fjsp_sub_v2r8(r33,rswitch);
801 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
802 d2 = _fjsp_mul_v2r8(d,d);
803 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
805 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
807 /* Evaluate switch function */
808 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
809 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
810 velec = _fjsp_mul_v2r8(velec,sw);
811 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 velec = _fjsp_and_v2r8(velec,cutoff_mask);
815 velecsum = _fjsp_add_v2r8(velecsum,velec);
819 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
821 /* Update vectorial force */
822 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
823 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
824 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
826 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
827 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
828 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
832 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
834 /* Inner loop uses 612 flops */
841 j_coord_offsetA = DIM*jnrA;
843 /* load j atom coordinates */
844 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
845 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
847 /* Calculate displacement vector */
848 dx11 = _fjsp_sub_v2r8(ix1,jx1);
849 dy11 = _fjsp_sub_v2r8(iy1,jy1);
850 dz11 = _fjsp_sub_v2r8(iz1,jz1);
851 dx12 = _fjsp_sub_v2r8(ix1,jx2);
852 dy12 = _fjsp_sub_v2r8(iy1,jy2);
853 dz12 = _fjsp_sub_v2r8(iz1,jz2);
854 dx13 = _fjsp_sub_v2r8(ix1,jx3);
855 dy13 = _fjsp_sub_v2r8(iy1,jy3);
856 dz13 = _fjsp_sub_v2r8(iz1,jz3);
857 dx21 = _fjsp_sub_v2r8(ix2,jx1);
858 dy21 = _fjsp_sub_v2r8(iy2,jy1);
859 dz21 = _fjsp_sub_v2r8(iz2,jz1);
860 dx22 = _fjsp_sub_v2r8(ix2,jx2);
861 dy22 = _fjsp_sub_v2r8(iy2,jy2);
862 dz22 = _fjsp_sub_v2r8(iz2,jz2);
863 dx23 = _fjsp_sub_v2r8(ix2,jx3);
864 dy23 = _fjsp_sub_v2r8(iy2,jy3);
865 dz23 = _fjsp_sub_v2r8(iz2,jz3);
866 dx31 = _fjsp_sub_v2r8(ix3,jx1);
867 dy31 = _fjsp_sub_v2r8(iy3,jy1);
868 dz31 = _fjsp_sub_v2r8(iz3,jz1);
869 dx32 = _fjsp_sub_v2r8(ix3,jx2);
870 dy32 = _fjsp_sub_v2r8(iy3,jy2);
871 dz32 = _fjsp_sub_v2r8(iz3,jz2);
872 dx33 = _fjsp_sub_v2r8(ix3,jx3);
873 dy33 = _fjsp_sub_v2r8(iy3,jy3);
874 dz33 = _fjsp_sub_v2r8(iz3,jz3);
876 /* Calculate squared distance and things based on it */
877 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
878 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
879 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
880 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
881 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
882 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
883 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
884 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
885 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
887 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
888 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
889 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
890 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
891 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
892 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
893 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
894 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
895 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
897 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
898 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
899 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
900 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
901 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
902 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
903 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
904 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
905 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
907 fjx1 = _fjsp_setzero_v2r8();
908 fjy1 = _fjsp_setzero_v2r8();
909 fjz1 = _fjsp_setzero_v2r8();
910 fjx2 = _fjsp_setzero_v2r8();
911 fjy2 = _fjsp_setzero_v2r8();
912 fjz2 = _fjsp_setzero_v2r8();
913 fjx3 = _fjsp_setzero_v2r8();
914 fjy3 = _fjsp_setzero_v2r8();
915 fjz3 = _fjsp_setzero_v2r8();
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
924 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
926 /* EWALD ELECTROSTATICS */
928 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
929 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
930 itab_tmp = _fjsp_dtox_v2r8(ewrt);
931 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
932 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
934 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
935 ewtabD = _fjsp_setzero_v2r8();
936 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
937 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
938 ewtabFn = _fjsp_setzero_v2r8();
939 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
940 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
941 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
942 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
943 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
945 d = _fjsp_sub_v2r8(r11,rswitch);
946 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
947 d2 = _fjsp_mul_v2r8(d,d);
948 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
950 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
952 /* Evaluate switch function */
953 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
954 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
955 velec = _fjsp_mul_v2r8(velec,sw);
956 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
958 /* Update potential sum for this i atom from the interaction with this j atom. */
959 velec = _fjsp_and_v2r8(velec,cutoff_mask);
960 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
961 velecsum = _fjsp_add_v2r8(velecsum,velec);
965 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
967 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
969 /* Update vectorial force */
970 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
971 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
972 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
974 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
975 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
976 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
984 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
987 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
989 /* EWALD ELECTROSTATICS */
991 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
992 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
993 itab_tmp = _fjsp_dtox_v2r8(ewrt);
994 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
995 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
997 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
998 ewtabD = _fjsp_setzero_v2r8();
999 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1000 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1001 ewtabFn = _fjsp_setzero_v2r8();
1002 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1003 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1004 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1005 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
1006 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1008 d = _fjsp_sub_v2r8(r12,rswitch);
1009 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1010 d2 = _fjsp_mul_v2r8(d,d);
1011 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1013 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1015 /* Evaluate switch function */
1016 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1017 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
1018 velec = _fjsp_mul_v2r8(velec,sw);
1019 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1021 /* Update potential sum for this i atom from the interaction with this j atom. */
1022 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1023 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1024 velecsum = _fjsp_add_v2r8(velecsum,velec);
1028 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1030 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1032 /* Update vectorial force */
1033 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1034 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1035 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1037 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1038 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1039 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1043 /**************************
1044 * CALCULATE INTERACTIONS *
1045 **************************/
1047 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1050 r13 = _fjsp_mul_v2r8(rsq13,rinv13);
1052 /* EWALD ELECTROSTATICS */
1054 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1055 ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
1056 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1057 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1058 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1060 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1061 ewtabD = _fjsp_setzero_v2r8();
1062 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1063 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1064 ewtabFn = _fjsp_setzero_v2r8();
1065 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1066 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1067 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1068 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
1069 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
1071 d = _fjsp_sub_v2r8(r13,rswitch);
1072 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1073 d2 = _fjsp_mul_v2r8(d,d);
1074 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1076 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1078 /* Evaluate switch function */
1079 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1080 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
1081 velec = _fjsp_mul_v2r8(velec,sw);
1082 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1084 /* Update potential sum for this i atom from the interaction with this j atom. */
1085 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1086 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1087 velecsum = _fjsp_add_v2r8(velecsum,velec);
1091 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1093 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1095 /* Update vectorial force */
1096 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1097 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1098 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1100 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1101 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1102 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1113 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
1115 /* EWALD ELECTROSTATICS */
1117 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
1119 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1120 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1121 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1123 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1124 ewtabD = _fjsp_setzero_v2r8();
1125 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1126 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1127 ewtabFn = _fjsp_setzero_v2r8();
1128 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1129 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1130 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1131 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
1132 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1134 d = _fjsp_sub_v2r8(r21,rswitch);
1135 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1136 d2 = _fjsp_mul_v2r8(d,d);
1137 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1139 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1141 /* Evaluate switch function */
1142 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1143 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
1144 velec = _fjsp_mul_v2r8(velec,sw);
1145 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1147 /* Update potential sum for this i atom from the interaction with this j atom. */
1148 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1149 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1150 velecsum = _fjsp_add_v2r8(velecsum,velec);
1154 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1156 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1158 /* Update vectorial force */
1159 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1160 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1161 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1163 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1164 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1165 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1169 /**************************
1170 * CALCULATE INTERACTIONS *
1171 **************************/
1173 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1176 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
1178 /* EWALD ELECTROSTATICS */
1180 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1181 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
1182 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1183 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1184 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1186 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1187 ewtabD = _fjsp_setzero_v2r8();
1188 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1189 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1190 ewtabFn = _fjsp_setzero_v2r8();
1191 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1192 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1193 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1194 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
1195 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1197 d = _fjsp_sub_v2r8(r22,rswitch);
1198 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1199 d2 = _fjsp_mul_v2r8(d,d);
1200 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1202 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1204 /* Evaluate switch function */
1205 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1206 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
1207 velec = _fjsp_mul_v2r8(velec,sw);
1208 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1210 /* Update potential sum for this i atom from the interaction with this j atom. */
1211 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1212 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1213 velecsum = _fjsp_add_v2r8(velecsum,velec);
1217 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1219 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1221 /* Update vectorial force */
1222 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1223 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1224 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1226 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1227 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1228 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1239 r23 = _fjsp_mul_v2r8(rsq23,rinv23);
1241 /* EWALD ELECTROSTATICS */
1243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244 ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
1245 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1246 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1247 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1249 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1250 ewtabD = _fjsp_setzero_v2r8();
1251 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1252 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1253 ewtabFn = _fjsp_setzero_v2r8();
1254 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1255 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1256 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1257 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
1258 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
1260 d = _fjsp_sub_v2r8(r23,rswitch);
1261 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1262 d2 = _fjsp_mul_v2r8(d,d);
1263 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1265 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1267 /* Evaluate switch function */
1268 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1269 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
1270 velec = _fjsp_mul_v2r8(velec,sw);
1271 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1273 /* Update potential sum for this i atom from the interaction with this j atom. */
1274 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1275 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1276 velecsum = _fjsp_add_v2r8(velecsum,velec);
1280 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1282 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1284 /* Update vectorial force */
1285 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1286 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1287 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1289 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1290 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1291 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1295 /**************************
1296 * CALCULATE INTERACTIONS *
1297 **************************/
1299 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1302 r31 = _fjsp_mul_v2r8(rsq31,rinv31);
1304 /* EWALD ELECTROSTATICS */
1306 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1307 ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
1308 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1309 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1310 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1312 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1313 ewtabD = _fjsp_setzero_v2r8();
1314 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1315 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1316 ewtabFn = _fjsp_setzero_v2r8();
1317 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1318 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1319 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1320 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
1321 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
1323 d = _fjsp_sub_v2r8(r31,rswitch);
1324 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1325 d2 = _fjsp_mul_v2r8(d,d);
1326 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1328 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1330 /* Evaluate switch function */
1331 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1332 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
1333 velec = _fjsp_mul_v2r8(velec,sw);
1334 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1336 /* Update potential sum for this i atom from the interaction with this j atom. */
1337 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1338 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1339 velecsum = _fjsp_add_v2r8(velecsum,velec);
1343 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1345 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1347 /* Update vectorial force */
1348 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1349 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1350 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1352 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1353 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1354 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1362 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1365 r32 = _fjsp_mul_v2r8(rsq32,rinv32);
1367 /* EWALD ELECTROSTATICS */
1369 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1370 ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
1371 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1372 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1373 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1375 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1376 ewtabD = _fjsp_setzero_v2r8();
1377 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1378 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1379 ewtabFn = _fjsp_setzero_v2r8();
1380 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1381 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1382 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1383 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
1384 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
1386 d = _fjsp_sub_v2r8(r32,rswitch);
1387 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1388 d2 = _fjsp_mul_v2r8(d,d);
1389 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1391 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1393 /* Evaluate switch function */
1394 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1395 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
1396 velec = _fjsp_mul_v2r8(velec,sw);
1397 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1399 /* Update potential sum for this i atom from the interaction with this j atom. */
1400 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1401 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1402 velecsum = _fjsp_add_v2r8(velecsum,velec);
1406 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1408 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1410 /* Update vectorial force */
1411 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1412 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1413 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1415 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1416 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1417 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1421 /**************************
1422 * CALCULATE INTERACTIONS *
1423 **************************/
1425 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1428 r33 = _fjsp_mul_v2r8(rsq33,rinv33);
1430 /* EWALD ELECTROSTATICS */
1432 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1433 ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
1434 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1435 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1436 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1438 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1439 ewtabD = _fjsp_setzero_v2r8();
1440 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1441 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1442 ewtabFn = _fjsp_setzero_v2r8();
1443 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1444 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1445 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1446 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
1447 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
1449 d = _fjsp_sub_v2r8(r33,rswitch);
1450 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1451 d2 = _fjsp_mul_v2r8(d,d);
1452 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1454 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1456 /* Evaluate switch function */
1457 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1458 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
1459 velec = _fjsp_mul_v2r8(velec,sw);
1460 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1462 /* Update potential sum for this i atom from the interaction with this j atom. */
1463 velec = _fjsp_and_v2r8(velec,cutoff_mask);
1464 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1465 velecsum = _fjsp_add_v2r8(velecsum,velec);
1469 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1471 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1473 /* Update vectorial force */
1474 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1475 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1476 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1478 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1479 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1480 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1484 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1486 /* Inner loop uses 612 flops */
1489 /* End of innermost loop */
1491 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1492 f+i_coord_offset+DIM,fshift+i_shift_offset);
1495 /* Update potential energies */
1496 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1498 /* Increment number of inner iterations */
1499 inneriter += j_index_end - j_index_start;
1501 /* Outer loop uses 19 flops */
1504 /* Increment number of outer iterations */
1507 /* Update outer/inner flops */
1509 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*612);
1512 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
1513 * Electrostatics interaction: Ewald
1514 * VdW interaction: None
1515 * Geometry: Water4-Water4
1516 * Calculate force/pot: Force
1519 nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
1520 (t_nblist * gmx_restrict nlist,
1521 rvec * gmx_restrict xx,
1522 rvec * gmx_restrict ff,
1523 t_forcerec * gmx_restrict fr,
1524 t_mdatoms * gmx_restrict mdatoms,
1525 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1526 t_nrnb * gmx_restrict nrnb)
1528 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1529 * just 0 for non-waters.
1530 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1531 * jnr indices corresponding to data put in the four positions in the SIMD register.
1533 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1534 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1536 int j_coord_offsetA,j_coord_offsetB;
1537 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1538 real rcutoff_scalar;
1539 real *shiftvec,*fshift,*x,*f;
1540 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1542 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1544 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1546 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1547 int vdwjidx1A,vdwjidx1B;
1548 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1549 int vdwjidx2A,vdwjidx2B;
1550 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1551 int vdwjidx3A,vdwjidx3B;
1552 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1553 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1554 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1555 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1556 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1557 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1558 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1559 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1560 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1561 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1562 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1564 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1566 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1567 real rswitch_scalar,d_scalar;
1568 _fjsp_v2r8 itab_tmp;
1569 _fjsp_v2r8 dummy_mask,cutoff_mask;
1570 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1571 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1572 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1579 jindex = nlist->jindex;
1581 shiftidx = nlist->shift;
1583 shiftvec = fr->shift_vec[0];
1584 fshift = fr->fshift[0];
1585 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1586 charge = mdatoms->chargeA;
1588 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1589 ewtab = fr->ic->tabq_coul_FDV0;
1590 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1591 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1593 /* Setup water-specific parameters */
1594 inr = nlist->iinr[0];
1595 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1596 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1597 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1599 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1600 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1601 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
1602 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1603 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1604 qq13 = _fjsp_mul_v2r8(iq1,jq3);
1605 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1606 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1607 qq23 = _fjsp_mul_v2r8(iq2,jq3);
1608 qq31 = _fjsp_mul_v2r8(iq3,jq1);
1609 qq32 = _fjsp_mul_v2r8(iq3,jq2);
1610 qq33 = _fjsp_mul_v2r8(iq3,jq3);
1612 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1613 rcutoff_scalar = fr->rcoulomb;
1614 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1615 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1617 rswitch_scalar = fr->rcoulomb_switch;
1618 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
1619 /* Setup switch parameters */
1620 d_scalar = rcutoff_scalar-rswitch_scalar;
1621 d = gmx_fjsp_set1_v2r8(d_scalar);
1622 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
1623 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1624 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1625 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
1626 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1627 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1629 /* Avoid stupid compiler warnings */
1631 j_coord_offsetA = 0;
1632 j_coord_offsetB = 0;
1637 /* Start outer loop over neighborlists */
1638 for(iidx=0; iidx<nri; iidx++)
1640 /* Load shift vector for this list */
1641 i_shift_offset = DIM*shiftidx[iidx];
1643 /* Load limits for loop over neighbors */
1644 j_index_start = jindex[iidx];
1645 j_index_end = jindex[iidx+1];
1647 /* Get outer coordinate index */
1649 i_coord_offset = DIM*inr;
1651 /* Load i particle coords and add shift vector */
1652 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1653 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1655 fix1 = _fjsp_setzero_v2r8();
1656 fiy1 = _fjsp_setzero_v2r8();
1657 fiz1 = _fjsp_setzero_v2r8();
1658 fix2 = _fjsp_setzero_v2r8();
1659 fiy2 = _fjsp_setzero_v2r8();
1660 fiz2 = _fjsp_setzero_v2r8();
1661 fix3 = _fjsp_setzero_v2r8();
1662 fiy3 = _fjsp_setzero_v2r8();
1663 fiz3 = _fjsp_setzero_v2r8();
1665 /* Start inner kernel loop */
1666 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1669 /* Get j neighbor index, and coordinate index */
1671 jnrB = jjnr[jidx+1];
1672 j_coord_offsetA = DIM*jnrA;
1673 j_coord_offsetB = DIM*jnrB;
1675 /* load j atom coordinates */
1676 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1677 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1679 /* Calculate displacement vector */
1680 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1681 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1682 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1683 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1684 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1685 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1686 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1687 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1688 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1689 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1690 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1691 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1692 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1693 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1694 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1695 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1696 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1697 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1698 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1699 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1700 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1701 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1702 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1703 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1704 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1705 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1706 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1708 /* Calculate squared distance and things based on it */
1709 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1710 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1711 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1712 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1713 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1714 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1715 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1716 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1717 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1719 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1720 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1721 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1722 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1723 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1724 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1725 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1726 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1727 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1729 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1730 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1731 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1732 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1733 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1734 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1735 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1736 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1737 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1739 fjx1 = _fjsp_setzero_v2r8();
1740 fjy1 = _fjsp_setzero_v2r8();
1741 fjz1 = _fjsp_setzero_v2r8();
1742 fjx2 = _fjsp_setzero_v2r8();
1743 fjy2 = _fjsp_setzero_v2r8();
1744 fjz2 = _fjsp_setzero_v2r8();
1745 fjx3 = _fjsp_setzero_v2r8();
1746 fjy3 = _fjsp_setzero_v2r8();
1747 fjz3 = _fjsp_setzero_v2r8();
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1756 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
1758 /* EWALD ELECTROSTATICS */
1760 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1761 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
1762 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1763 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1764 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1766 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1767 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1768 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1769 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1770 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1771 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1772 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1773 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1774 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
1775 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1777 d = _fjsp_sub_v2r8(r11,rswitch);
1778 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1779 d2 = _fjsp_mul_v2r8(d,d);
1780 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1782 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1784 /* Evaluate switch function */
1785 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1786 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
1787 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1791 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1793 /* Update vectorial force */
1794 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1795 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1796 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1798 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1799 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1800 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1811 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
1813 /* EWALD ELECTROSTATICS */
1815 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1816 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
1817 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1818 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1819 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1821 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1822 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1823 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1824 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1825 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1826 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1827 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1828 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1829 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
1830 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1832 d = _fjsp_sub_v2r8(r12,rswitch);
1833 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1834 d2 = _fjsp_mul_v2r8(d,d);
1835 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1837 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1839 /* Evaluate switch function */
1840 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1841 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
1842 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1846 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1848 /* Update vectorial force */
1849 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1850 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1851 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1853 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1854 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1855 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1859 /**************************
1860 * CALCULATE INTERACTIONS *
1861 **************************/
1863 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1866 r13 = _fjsp_mul_v2r8(rsq13,rinv13);
1868 /* EWALD ELECTROSTATICS */
1870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1871 ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
1872 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1873 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1874 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1876 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1877 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1878 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1879 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1880 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1881 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1882 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1883 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1884 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
1885 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
1887 d = _fjsp_sub_v2r8(r13,rswitch);
1888 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1889 d2 = _fjsp_mul_v2r8(d,d);
1890 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1892 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1894 /* Evaluate switch function */
1895 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1896 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
1897 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1901 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1903 /* Update vectorial force */
1904 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1905 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1906 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1908 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1909 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1910 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1914 /**************************
1915 * CALCULATE INTERACTIONS *
1916 **************************/
1918 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1921 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
1923 /* EWALD ELECTROSTATICS */
1925 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1926 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
1927 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1928 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1929 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1931 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1932 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1933 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1934 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1935 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1936 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1937 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1938 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1939 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
1940 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1942 d = _fjsp_sub_v2r8(r21,rswitch);
1943 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1944 d2 = _fjsp_mul_v2r8(d,d);
1945 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1947 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1949 /* Evaluate switch function */
1950 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1951 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
1952 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1956 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1958 /* Update vectorial force */
1959 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1960 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1961 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1963 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1964 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1965 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1969 /**************************
1970 * CALCULATE INTERACTIONS *
1971 **************************/
1973 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1976 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
1978 /* EWALD ELECTROSTATICS */
1980 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1981 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
1982 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1983 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1984 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1986 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1987 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1988 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1989 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1990 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1991 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1992 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1993 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1994 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
1995 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1997 d = _fjsp_sub_v2r8(r22,rswitch);
1998 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1999 d2 = _fjsp_mul_v2r8(d,d);
2000 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2002 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2004 /* Evaluate switch function */
2005 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2006 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
2007 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2011 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2013 /* Update vectorial force */
2014 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
2015 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2016 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2018 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2019 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2020 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2024 /**************************
2025 * CALCULATE INTERACTIONS *
2026 **************************/
2028 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
2031 r23 = _fjsp_mul_v2r8(rsq23,rinv23);
2033 /* EWALD ELECTROSTATICS */
2035 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2036 ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
2037 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2038 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2039 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2041 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2042 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2043 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2044 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2045 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2046 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2047 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2048 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2049 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
2050 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
2052 d = _fjsp_sub_v2r8(r23,rswitch);
2053 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2054 d2 = _fjsp_mul_v2r8(d,d);
2055 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2057 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2059 /* Evaluate switch function */
2060 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2061 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
2062 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
2066 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2068 /* Update vectorial force */
2069 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
2070 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2071 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2073 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2074 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2075 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2079 /**************************
2080 * CALCULATE INTERACTIONS *
2081 **************************/
2083 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
2086 r31 = _fjsp_mul_v2r8(rsq31,rinv31);
2088 /* EWALD ELECTROSTATICS */
2090 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2091 ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
2092 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2093 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2094 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2096 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2097 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2098 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2099 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2100 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2101 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2102 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2103 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2104 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
2105 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
2107 d = _fjsp_sub_v2r8(r31,rswitch);
2108 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2109 d2 = _fjsp_mul_v2r8(d,d);
2110 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2112 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2114 /* Evaluate switch function */
2115 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2116 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
2117 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
2121 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2123 /* Update vectorial force */
2124 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
2125 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2126 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2128 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2129 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2130 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2134 /**************************
2135 * CALCULATE INTERACTIONS *
2136 **************************/
2138 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
2141 r32 = _fjsp_mul_v2r8(rsq32,rinv32);
2143 /* EWALD ELECTROSTATICS */
2145 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2146 ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
2147 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2148 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2149 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2151 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2152 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2153 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2154 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2155 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2156 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2157 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2158 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2159 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
2160 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
2162 d = _fjsp_sub_v2r8(r32,rswitch);
2163 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2164 d2 = _fjsp_mul_v2r8(d,d);
2165 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2167 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2169 /* Evaluate switch function */
2170 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2171 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
2172 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
2176 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2178 /* Update vectorial force */
2179 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
2180 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2181 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2183 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2184 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2185 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2189 /**************************
2190 * CALCULATE INTERACTIONS *
2191 **************************/
2193 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
2196 r33 = _fjsp_mul_v2r8(rsq33,rinv33);
2198 /* EWALD ELECTROSTATICS */
2200 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2201 ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
2202 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2203 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2204 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2206 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2207 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2208 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2209 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2210 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2211 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2212 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2213 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2214 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
2215 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
2217 d = _fjsp_sub_v2r8(r33,rswitch);
2218 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2219 d2 = _fjsp_mul_v2r8(d,d);
2220 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2222 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2224 /* Evaluate switch function */
2225 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2226 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
2227 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
2231 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2233 /* Update vectorial force */
2234 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
2235 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2236 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2238 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2239 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2240 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2244 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2246 /* Inner loop uses 585 flops */
2249 if(jidx<j_index_end)
2253 j_coord_offsetA = DIM*jnrA;
2255 /* load j atom coordinates */
2256 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
2257 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2259 /* Calculate displacement vector */
2260 dx11 = _fjsp_sub_v2r8(ix1,jx1);
2261 dy11 = _fjsp_sub_v2r8(iy1,jy1);
2262 dz11 = _fjsp_sub_v2r8(iz1,jz1);
2263 dx12 = _fjsp_sub_v2r8(ix1,jx2);
2264 dy12 = _fjsp_sub_v2r8(iy1,jy2);
2265 dz12 = _fjsp_sub_v2r8(iz1,jz2);
2266 dx13 = _fjsp_sub_v2r8(ix1,jx3);
2267 dy13 = _fjsp_sub_v2r8(iy1,jy3);
2268 dz13 = _fjsp_sub_v2r8(iz1,jz3);
2269 dx21 = _fjsp_sub_v2r8(ix2,jx1);
2270 dy21 = _fjsp_sub_v2r8(iy2,jy1);
2271 dz21 = _fjsp_sub_v2r8(iz2,jz1);
2272 dx22 = _fjsp_sub_v2r8(ix2,jx2);
2273 dy22 = _fjsp_sub_v2r8(iy2,jy2);
2274 dz22 = _fjsp_sub_v2r8(iz2,jz2);
2275 dx23 = _fjsp_sub_v2r8(ix2,jx3);
2276 dy23 = _fjsp_sub_v2r8(iy2,jy3);
2277 dz23 = _fjsp_sub_v2r8(iz2,jz3);
2278 dx31 = _fjsp_sub_v2r8(ix3,jx1);
2279 dy31 = _fjsp_sub_v2r8(iy3,jy1);
2280 dz31 = _fjsp_sub_v2r8(iz3,jz1);
2281 dx32 = _fjsp_sub_v2r8(ix3,jx2);
2282 dy32 = _fjsp_sub_v2r8(iy3,jy2);
2283 dz32 = _fjsp_sub_v2r8(iz3,jz2);
2284 dx33 = _fjsp_sub_v2r8(ix3,jx3);
2285 dy33 = _fjsp_sub_v2r8(iy3,jy3);
2286 dz33 = _fjsp_sub_v2r8(iz3,jz3);
2288 /* Calculate squared distance and things based on it */
2289 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2290 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2291 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
2292 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2293 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2294 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
2295 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
2296 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
2297 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
2299 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
2300 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
2301 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
2302 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
2303 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
2304 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
2305 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
2306 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
2307 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
2309 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
2310 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
2311 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
2312 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
2313 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
2314 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
2315 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
2316 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
2317 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
2319 fjx1 = _fjsp_setzero_v2r8();
2320 fjy1 = _fjsp_setzero_v2r8();
2321 fjz1 = _fjsp_setzero_v2r8();
2322 fjx2 = _fjsp_setzero_v2r8();
2323 fjy2 = _fjsp_setzero_v2r8();
2324 fjz2 = _fjsp_setzero_v2r8();
2325 fjx3 = _fjsp_setzero_v2r8();
2326 fjy3 = _fjsp_setzero_v2r8();
2327 fjz3 = _fjsp_setzero_v2r8();
2329 /**************************
2330 * CALCULATE INTERACTIONS *
2331 **************************/
2333 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2336 r11 = _fjsp_mul_v2r8(rsq11,rinv11);
2338 /* EWALD ELECTROSTATICS */
2340 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2341 ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
2342 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2343 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2344 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2346 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2347 ewtabD = _fjsp_setzero_v2r8();
2348 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2349 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2350 ewtabFn = _fjsp_setzero_v2r8();
2351 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2352 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2353 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2354 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
2355 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2357 d = _fjsp_sub_v2r8(r11,rswitch);
2358 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2359 d2 = _fjsp_mul_v2r8(d,d);
2360 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2362 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2364 /* Evaluate switch function */
2365 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2366 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
2367 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2371 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2373 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2375 /* Update vectorial force */
2376 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
2377 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2378 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2380 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2381 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2382 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2386 /**************************
2387 * CALCULATE INTERACTIONS *
2388 **************************/
2390 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2393 r12 = _fjsp_mul_v2r8(rsq12,rinv12);
2395 /* EWALD ELECTROSTATICS */
2397 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2398 ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
2399 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2400 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2401 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2403 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2404 ewtabD = _fjsp_setzero_v2r8();
2405 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2406 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2407 ewtabFn = _fjsp_setzero_v2r8();
2408 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2409 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2410 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2411 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
2412 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2414 d = _fjsp_sub_v2r8(r12,rswitch);
2415 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2416 d2 = _fjsp_mul_v2r8(d,d);
2417 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2419 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2421 /* Evaluate switch function */
2422 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2423 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
2424 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2428 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2430 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2432 /* Update vectorial force */
2433 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
2434 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2435 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2437 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2438 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2439 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2443 /**************************
2444 * CALCULATE INTERACTIONS *
2445 **************************/
2447 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
2450 r13 = _fjsp_mul_v2r8(rsq13,rinv13);
2452 /* EWALD ELECTROSTATICS */
2454 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2455 ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
2456 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2457 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2458 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2460 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2461 ewtabD = _fjsp_setzero_v2r8();
2462 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2463 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2464 ewtabFn = _fjsp_setzero_v2r8();
2465 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2466 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2467 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2468 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
2469 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
2471 d = _fjsp_sub_v2r8(r13,rswitch);
2472 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2473 d2 = _fjsp_mul_v2r8(d,d);
2474 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2476 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2478 /* Evaluate switch function */
2479 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2480 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
2481 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
2485 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2487 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2489 /* Update vectorial force */
2490 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
2491 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
2492 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
2494 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
2495 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
2496 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
2500 /**************************
2501 * CALCULATE INTERACTIONS *
2502 **************************/
2504 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2507 r21 = _fjsp_mul_v2r8(rsq21,rinv21);
2509 /* EWALD ELECTROSTATICS */
2511 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2512 ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
2513 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2514 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2515 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2517 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2518 ewtabD = _fjsp_setzero_v2r8();
2519 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2520 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2521 ewtabFn = _fjsp_setzero_v2r8();
2522 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2523 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2524 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2525 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
2526 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2528 d = _fjsp_sub_v2r8(r21,rswitch);
2529 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2530 d2 = _fjsp_mul_v2r8(d,d);
2531 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2533 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2535 /* Evaluate switch function */
2536 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2537 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
2538 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2542 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2544 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2546 /* Update vectorial force */
2547 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
2548 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2549 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2551 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2552 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2553 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2557 /**************************
2558 * CALCULATE INTERACTIONS *
2559 **************************/
2561 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2564 r22 = _fjsp_mul_v2r8(rsq22,rinv22);
2566 /* EWALD ELECTROSTATICS */
2568 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2569 ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
2570 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2571 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2572 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2574 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2575 ewtabD = _fjsp_setzero_v2r8();
2576 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2577 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2578 ewtabFn = _fjsp_setzero_v2r8();
2579 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2580 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2581 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2582 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
2583 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2585 d = _fjsp_sub_v2r8(r22,rswitch);
2586 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2587 d2 = _fjsp_mul_v2r8(d,d);
2588 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2590 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2592 /* Evaluate switch function */
2593 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2594 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
2595 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2599 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2601 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2603 /* Update vectorial force */
2604 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
2605 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2606 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2608 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2609 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2610 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2614 /**************************
2615 * CALCULATE INTERACTIONS *
2616 **************************/
2618 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
2621 r23 = _fjsp_mul_v2r8(rsq23,rinv23);
2623 /* EWALD ELECTROSTATICS */
2625 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2626 ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
2627 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2628 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2629 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2631 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2632 ewtabD = _fjsp_setzero_v2r8();
2633 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2634 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2635 ewtabFn = _fjsp_setzero_v2r8();
2636 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2637 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2638 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2639 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
2640 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
2642 d = _fjsp_sub_v2r8(r23,rswitch);
2643 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2644 d2 = _fjsp_mul_v2r8(d,d);
2645 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2647 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2649 /* Evaluate switch function */
2650 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2651 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
2652 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
2656 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2658 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2660 /* Update vectorial force */
2661 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
2662 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2663 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2665 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2666 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2667 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2671 /**************************
2672 * CALCULATE INTERACTIONS *
2673 **************************/
2675 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
2678 r31 = _fjsp_mul_v2r8(rsq31,rinv31);
2680 /* EWALD ELECTROSTATICS */
2682 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2683 ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
2684 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2685 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2686 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2688 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2689 ewtabD = _fjsp_setzero_v2r8();
2690 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2691 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2692 ewtabFn = _fjsp_setzero_v2r8();
2693 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2694 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2695 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2696 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
2697 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
2699 d = _fjsp_sub_v2r8(r31,rswitch);
2700 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2701 d2 = _fjsp_mul_v2r8(d,d);
2702 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2704 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2706 /* Evaluate switch function */
2707 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2708 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
2709 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
2713 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2715 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2717 /* Update vectorial force */
2718 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
2719 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2720 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2722 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2723 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2724 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2728 /**************************
2729 * CALCULATE INTERACTIONS *
2730 **************************/
2732 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
2735 r32 = _fjsp_mul_v2r8(rsq32,rinv32);
2737 /* EWALD ELECTROSTATICS */
2739 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2740 ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
2741 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2742 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2743 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2745 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2746 ewtabD = _fjsp_setzero_v2r8();
2747 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2748 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2749 ewtabFn = _fjsp_setzero_v2r8();
2750 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2751 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2752 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2753 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
2754 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
2756 d = _fjsp_sub_v2r8(r32,rswitch);
2757 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2758 d2 = _fjsp_mul_v2r8(d,d);
2759 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2761 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2763 /* Evaluate switch function */
2764 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2765 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
2766 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
2770 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2772 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2774 /* Update vectorial force */
2775 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
2776 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2777 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2779 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2780 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2781 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2785 /**************************
2786 * CALCULATE INTERACTIONS *
2787 **************************/
2789 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
2792 r33 = _fjsp_mul_v2r8(rsq33,rinv33);
2794 /* EWALD ELECTROSTATICS */
2796 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2797 ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
2798 itab_tmp = _fjsp_dtox_v2r8(ewrt);
2799 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2800 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2802 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2803 ewtabD = _fjsp_setzero_v2r8();
2804 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2805 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2806 ewtabFn = _fjsp_setzero_v2r8();
2807 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2808 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2809 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2810 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
2811 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
2813 d = _fjsp_sub_v2r8(r33,rswitch);
2814 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2815 d2 = _fjsp_mul_v2r8(d,d);
2816 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2818 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2820 /* Evaluate switch function */
2821 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2822 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
2823 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
2827 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
2829 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2831 /* Update vectorial force */
2832 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
2833 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2834 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2836 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2837 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2838 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2842 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2844 /* Inner loop uses 585 flops */
2847 /* End of innermost loop */
2849 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2850 f+i_coord_offset+DIM,fshift+i_shift_offset);
2852 /* Increment number of inner iterations */
2853 inneriter += j_index_end - j_index_start;
2855 /* Outer loop uses 18 flops */
2858 /* Increment number of outer iterations */
2861 /* Update outer/inner flops */
2863 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*585);