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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3W3_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwNone_GeomW3W3_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
109 real rswitch_scalar,d_scalar;
110 __m128d dummy_mask,cutoff_mask;
111 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
112 __m128d one = _mm_set1_pd(1.0);
113 __m128d two = _mm_set1_pd(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm_set1_pd(fr->epsfac);
126 charge = mdatoms->chargeA;
128 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
136 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
137 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
139 jq0 = _mm_set1_pd(charge[inr+0]);
140 jq1 = _mm_set1_pd(charge[inr+1]);
141 jq2 = _mm_set1_pd(charge[inr+2]);
142 qq00 = _mm_mul_pd(iq0,jq0);
143 qq01 = _mm_mul_pd(iq0,jq1);
144 qq02 = _mm_mul_pd(iq0,jq2);
145 qq10 = _mm_mul_pd(iq1,jq0);
146 qq11 = _mm_mul_pd(iq1,jq1);
147 qq12 = _mm_mul_pd(iq1,jq2);
148 qq20 = _mm_mul_pd(iq2,jq0);
149 qq21 = _mm_mul_pd(iq2,jq1);
150 qq22 = _mm_mul_pd(iq2,jq2);
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 = _mm_set1_pd(rcutoff_scalar);
155 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
157 rswitch_scalar = fr->rcoulomb_switch;
158 rswitch = _mm_set1_pd(rswitch_scalar);
159 /* Setup switch parameters */
160 d_scalar = rcutoff_scalar-rswitch_scalar;
161 d = _mm_set1_pd(d_scalar);
162 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
163 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
164 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
165 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
166 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
167 swF4 = _mm_set1_pd(-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_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
193 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
195 fix0 = _mm_setzero_pd();
196 fiy0 = _mm_setzero_pd();
197 fiz0 = _mm_setzero_pd();
198 fix1 = _mm_setzero_pd();
199 fiy1 = _mm_setzero_pd();
200 fiz1 = _mm_setzero_pd();
201 fix2 = _mm_setzero_pd();
202 fiy2 = _mm_setzero_pd();
203 fiz2 = _mm_setzero_pd();
205 /* Reset potential sums */
206 velecsum = _mm_setzero_pd();
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_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
222 /* Calculate displacement vector */
223 dx00 = _mm_sub_pd(ix0,jx0);
224 dy00 = _mm_sub_pd(iy0,jy0);
225 dz00 = _mm_sub_pd(iz0,jz0);
226 dx01 = _mm_sub_pd(ix0,jx1);
227 dy01 = _mm_sub_pd(iy0,jy1);
228 dz01 = _mm_sub_pd(iz0,jz1);
229 dx02 = _mm_sub_pd(ix0,jx2);
230 dy02 = _mm_sub_pd(iy0,jy2);
231 dz02 = _mm_sub_pd(iz0,jz2);
232 dx10 = _mm_sub_pd(ix1,jx0);
233 dy10 = _mm_sub_pd(iy1,jy0);
234 dz10 = _mm_sub_pd(iz1,jz0);
235 dx11 = _mm_sub_pd(ix1,jx1);
236 dy11 = _mm_sub_pd(iy1,jy1);
237 dz11 = _mm_sub_pd(iz1,jz1);
238 dx12 = _mm_sub_pd(ix1,jx2);
239 dy12 = _mm_sub_pd(iy1,jy2);
240 dz12 = _mm_sub_pd(iz1,jz2);
241 dx20 = _mm_sub_pd(ix2,jx0);
242 dy20 = _mm_sub_pd(iy2,jy0);
243 dz20 = _mm_sub_pd(iz2,jz0);
244 dx21 = _mm_sub_pd(ix2,jx1);
245 dy21 = _mm_sub_pd(iy2,jy1);
246 dz21 = _mm_sub_pd(iz2,jz1);
247 dx22 = _mm_sub_pd(ix2,jx2);
248 dy22 = _mm_sub_pd(iy2,jy2);
249 dz22 = _mm_sub_pd(iz2,jz2);
251 /* Calculate squared distance and things based on it */
252 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
253 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
254 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
255 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
256 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
257 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
258 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
259 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
260 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
262 rinv00 = gmx_mm_invsqrt_pd(rsq00);
263 rinv01 = gmx_mm_invsqrt_pd(rsq01);
264 rinv02 = gmx_mm_invsqrt_pd(rsq02);
265 rinv10 = gmx_mm_invsqrt_pd(rsq10);
266 rinv11 = gmx_mm_invsqrt_pd(rsq11);
267 rinv12 = gmx_mm_invsqrt_pd(rsq12);
268 rinv20 = gmx_mm_invsqrt_pd(rsq20);
269 rinv21 = gmx_mm_invsqrt_pd(rsq21);
270 rinv22 = gmx_mm_invsqrt_pd(rsq22);
272 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
273 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
274 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
275 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
276 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
277 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
278 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
279 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
280 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
282 fjx0 = _mm_setzero_pd();
283 fjy0 = _mm_setzero_pd();
284 fjz0 = _mm_setzero_pd();
285 fjx1 = _mm_setzero_pd();
286 fjy1 = _mm_setzero_pd();
287 fjz1 = _mm_setzero_pd();
288 fjx2 = _mm_setzero_pd();
289 fjy2 = _mm_setzero_pd();
290 fjz2 = _mm_setzero_pd();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm_any_lt(rsq00,rcutoff2))
299 r00 = _mm_mul_pd(rsq00,rinv00);
301 /* EWALD ELECTROSTATICS */
303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
304 ewrt = _mm_mul_pd(r00,ewtabscale);
305 ewitab = _mm_cvttpd_epi32(ewrt);
306 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
307 ewitab = _mm_slli_epi32(ewitab,2);
308 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
309 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
310 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
311 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
312 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
313 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
314 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
315 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
316 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
317 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
319 d = _mm_sub_pd(r00,rswitch);
320 d = _mm_max_pd(d,_mm_setzero_pd());
321 d2 = _mm_mul_pd(d,d);
322 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
324 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
326 /* Evaluate switch function */
327 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
328 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
329 velec = _mm_mul_pd(velec,sw);
330 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velec = _mm_and_pd(velec,cutoff_mask);
334 velecsum = _mm_add_pd(velecsum,velec);
338 fscal = _mm_and_pd(fscal,cutoff_mask);
340 /* Calculate temporary vectorial force */
341 tx = _mm_mul_pd(fscal,dx00);
342 ty = _mm_mul_pd(fscal,dy00);
343 tz = _mm_mul_pd(fscal,dz00);
345 /* Update vectorial force */
346 fix0 = _mm_add_pd(fix0,tx);
347 fiy0 = _mm_add_pd(fiy0,ty);
348 fiz0 = _mm_add_pd(fiz0,tz);
350 fjx0 = _mm_add_pd(fjx0,tx);
351 fjy0 = _mm_add_pd(fjy0,ty);
352 fjz0 = _mm_add_pd(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 if (gmx_mm_any_lt(rsq01,rcutoff2))
363 r01 = _mm_mul_pd(rsq01,rinv01);
365 /* EWALD ELECTROSTATICS */
367 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
368 ewrt = _mm_mul_pd(r01,ewtabscale);
369 ewitab = _mm_cvttpd_epi32(ewrt);
370 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
371 ewitab = _mm_slli_epi32(ewitab,2);
372 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
373 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
374 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
375 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
376 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
377 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
378 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
379 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
380 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
381 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
383 d = _mm_sub_pd(r01,rswitch);
384 d = _mm_max_pd(d,_mm_setzero_pd());
385 d2 = _mm_mul_pd(d,d);
386 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
388 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
390 /* Evaluate switch function */
391 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
392 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
393 velec = _mm_mul_pd(velec,sw);
394 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm_and_pd(velec,cutoff_mask);
398 velecsum = _mm_add_pd(velecsum,velec);
402 fscal = _mm_and_pd(fscal,cutoff_mask);
404 /* Calculate temporary vectorial force */
405 tx = _mm_mul_pd(fscal,dx01);
406 ty = _mm_mul_pd(fscal,dy01);
407 tz = _mm_mul_pd(fscal,dz01);
409 /* Update vectorial force */
410 fix0 = _mm_add_pd(fix0,tx);
411 fiy0 = _mm_add_pd(fiy0,ty);
412 fiz0 = _mm_add_pd(fiz0,tz);
414 fjx1 = _mm_add_pd(fjx1,tx);
415 fjy1 = _mm_add_pd(fjy1,ty);
416 fjz1 = _mm_add_pd(fjz1,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 if (gmx_mm_any_lt(rsq02,rcutoff2))
427 r02 = _mm_mul_pd(rsq02,rinv02);
429 /* EWALD ELECTROSTATICS */
431 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
432 ewrt = _mm_mul_pd(r02,ewtabscale);
433 ewitab = _mm_cvttpd_epi32(ewrt);
434 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
435 ewitab = _mm_slli_epi32(ewitab,2);
436 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
437 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
438 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
439 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
440 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
441 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
442 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
443 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
444 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
445 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
447 d = _mm_sub_pd(r02,rswitch);
448 d = _mm_max_pd(d,_mm_setzero_pd());
449 d2 = _mm_mul_pd(d,d);
450 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
452 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
454 /* Evaluate switch function */
455 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
456 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
457 velec = _mm_mul_pd(velec,sw);
458 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velec = _mm_and_pd(velec,cutoff_mask);
462 velecsum = _mm_add_pd(velecsum,velec);
466 fscal = _mm_and_pd(fscal,cutoff_mask);
468 /* Calculate temporary vectorial force */
469 tx = _mm_mul_pd(fscal,dx02);
470 ty = _mm_mul_pd(fscal,dy02);
471 tz = _mm_mul_pd(fscal,dz02);
473 /* Update vectorial force */
474 fix0 = _mm_add_pd(fix0,tx);
475 fiy0 = _mm_add_pd(fiy0,ty);
476 fiz0 = _mm_add_pd(fiz0,tz);
478 fjx2 = _mm_add_pd(fjx2,tx);
479 fjy2 = _mm_add_pd(fjy2,ty);
480 fjz2 = _mm_add_pd(fjz2,tz);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 if (gmx_mm_any_lt(rsq10,rcutoff2))
491 r10 = _mm_mul_pd(rsq10,rinv10);
493 /* EWALD ELECTROSTATICS */
495 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
496 ewrt = _mm_mul_pd(r10,ewtabscale);
497 ewitab = _mm_cvttpd_epi32(ewrt);
498 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
499 ewitab = _mm_slli_epi32(ewitab,2);
500 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
501 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
502 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
503 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
504 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
505 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
506 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
507 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
508 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
509 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
511 d = _mm_sub_pd(r10,rswitch);
512 d = _mm_max_pd(d,_mm_setzero_pd());
513 d2 = _mm_mul_pd(d,d);
514 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
516 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
518 /* Evaluate switch function */
519 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
520 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
521 velec = _mm_mul_pd(velec,sw);
522 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velec = _mm_and_pd(velec,cutoff_mask);
526 velecsum = _mm_add_pd(velecsum,velec);
530 fscal = _mm_and_pd(fscal,cutoff_mask);
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_pd(fscal,dx10);
534 ty = _mm_mul_pd(fscal,dy10);
535 tz = _mm_mul_pd(fscal,dz10);
537 /* Update vectorial force */
538 fix1 = _mm_add_pd(fix1,tx);
539 fiy1 = _mm_add_pd(fiy1,ty);
540 fiz1 = _mm_add_pd(fiz1,tz);
542 fjx0 = _mm_add_pd(fjx0,tx);
543 fjy0 = _mm_add_pd(fjy0,ty);
544 fjz0 = _mm_add_pd(fjz0,tz);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_mm_any_lt(rsq11,rcutoff2))
555 r11 = _mm_mul_pd(rsq11,rinv11);
557 /* EWALD ELECTROSTATICS */
559 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
560 ewrt = _mm_mul_pd(r11,ewtabscale);
561 ewitab = _mm_cvttpd_epi32(ewrt);
562 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
563 ewitab = _mm_slli_epi32(ewitab,2);
564 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
565 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
566 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
567 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
568 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
569 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
570 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
571 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
572 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
573 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
575 d = _mm_sub_pd(r11,rswitch);
576 d = _mm_max_pd(d,_mm_setzero_pd());
577 d2 = _mm_mul_pd(d,d);
578 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
580 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
582 /* Evaluate switch function */
583 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
584 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
585 velec = _mm_mul_pd(velec,sw);
586 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm_and_pd(velec,cutoff_mask);
590 velecsum = _mm_add_pd(velecsum,velec);
594 fscal = _mm_and_pd(fscal,cutoff_mask);
596 /* Calculate temporary vectorial force */
597 tx = _mm_mul_pd(fscal,dx11);
598 ty = _mm_mul_pd(fscal,dy11);
599 tz = _mm_mul_pd(fscal,dz11);
601 /* Update vectorial force */
602 fix1 = _mm_add_pd(fix1,tx);
603 fiy1 = _mm_add_pd(fiy1,ty);
604 fiz1 = _mm_add_pd(fiz1,tz);
606 fjx1 = _mm_add_pd(fjx1,tx);
607 fjy1 = _mm_add_pd(fjy1,ty);
608 fjz1 = _mm_add_pd(fjz1,tz);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 if (gmx_mm_any_lt(rsq12,rcutoff2))
619 r12 = _mm_mul_pd(rsq12,rinv12);
621 /* EWALD ELECTROSTATICS */
623 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
624 ewrt = _mm_mul_pd(r12,ewtabscale);
625 ewitab = _mm_cvttpd_epi32(ewrt);
626 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
627 ewitab = _mm_slli_epi32(ewitab,2);
628 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
629 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
630 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
631 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
632 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
633 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
634 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
635 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
636 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
637 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
639 d = _mm_sub_pd(r12,rswitch);
640 d = _mm_max_pd(d,_mm_setzero_pd());
641 d2 = _mm_mul_pd(d,d);
642 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
644 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
646 /* Evaluate switch function */
647 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
648 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
649 velec = _mm_mul_pd(velec,sw);
650 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
652 /* Update potential sum for this i atom from the interaction with this j atom. */
653 velec = _mm_and_pd(velec,cutoff_mask);
654 velecsum = _mm_add_pd(velecsum,velec);
658 fscal = _mm_and_pd(fscal,cutoff_mask);
660 /* Calculate temporary vectorial force */
661 tx = _mm_mul_pd(fscal,dx12);
662 ty = _mm_mul_pd(fscal,dy12);
663 tz = _mm_mul_pd(fscal,dz12);
665 /* Update vectorial force */
666 fix1 = _mm_add_pd(fix1,tx);
667 fiy1 = _mm_add_pd(fiy1,ty);
668 fiz1 = _mm_add_pd(fiz1,tz);
670 fjx2 = _mm_add_pd(fjx2,tx);
671 fjy2 = _mm_add_pd(fjy2,ty);
672 fjz2 = _mm_add_pd(fjz2,tz);
676 /**************************
677 * CALCULATE INTERACTIONS *
678 **************************/
680 if (gmx_mm_any_lt(rsq20,rcutoff2))
683 r20 = _mm_mul_pd(rsq20,rinv20);
685 /* EWALD ELECTROSTATICS */
687 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
688 ewrt = _mm_mul_pd(r20,ewtabscale);
689 ewitab = _mm_cvttpd_epi32(ewrt);
690 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
691 ewitab = _mm_slli_epi32(ewitab,2);
692 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
693 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
694 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
695 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
696 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
697 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
698 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
699 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
700 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
701 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
703 d = _mm_sub_pd(r20,rswitch);
704 d = _mm_max_pd(d,_mm_setzero_pd());
705 d2 = _mm_mul_pd(d,d);
706 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
708 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
710 /* Evaluate switch function */
711 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
712 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
713 velec = _mm_mul_pd(velec,sw);
714 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
716 /* Update potential sum for this i atom from the interaction with this j atom. */
717 velec = _mm_and_pd(velec,cutoff_mask);
718 velecsum = _mm_add_pd(velecsum,velec);
722 fscal = _mm_and_pd(fscal,cutoff_mask);
724 /* Calculate temporary vectorial force */
725 tx = _mm_mul_pd(fscal,dx20);
726 ty = _mm_mul_pd(fscal,dy20);
727 tz = _mm_mul_pd(fscal,dz20);
729 /* Update vectorial force */
730 fix2 = _mm_add_pd(fix2,tx);
731 fiy2 = _mm_add_pd(fiy2,ty);
732 fiz2 = _mm_add_pd(fiz2,tz);
734 fjx0 = _mm_add_pd(fjx0,tx);
735 fjy0 = _mm_add_pd(fjy0,ty);
736 fjz0 = _mm_add_pd(fjz0,tz);
740 /**************************
741 * CALCULATE INTERACTIONS *
742 **************************/
744 if (gmx_mm_any_lt(rsq21,rcutoff2))
747 r21 = _mm_mul_pd(rsq21,rinv21);
749 /* EWALD ELECTROSTATICS */
751 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
752 ewrt = _mm_mul_pd(r21,ewtabscale);
753 ewitab = _mm_cvttpd_epi32(ewrt);
754 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
755 ewitab = _mm_slli_epi32(ewitab,2);
756 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
757 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
758 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
759 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
760 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
761 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
762 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
763 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
764 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
765 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
767 d = _mm_sub_pd(r21,rswitch);
768 d = _mm_max_pd(d,_mm_setzero_pd());
769 d2 = _mm_mul_pd(d,d);
770 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
772 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
774 /* Evaluate switch function */
775 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
776 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
777 velec = _mm_mul_pd(velec,sw);
778 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
780 /* Update potential sum for this i atom from the interaction with this j atom. */
781 velec = _mm_and_pd(velec,cutoff_mask);
782 velecsum = _mm_add_pd(velecsum,velec);
786 fscal = _mm_and_pd(fscal,cutoff_mask);
788 /* Calculate temporary vectorial force */
789 tx = _mm_mul_pd(fscal,dx21);
790 ty = _mm_mul_pd(fscal,dy21);
791 tz = _mm_mul_pd(fscal,dz21);
793 /* Update vectorial force */
794 fix2 = _mm_add_pd(fix2,tx);
795 fiy2 = _mm_add_pd(fiy2,ty);
796 fiz2 = _mm_add_pd(fiz2,tz);
798 fjx1 = _mm_add_pd(fjx1,tx);
799 fjy1 = _mm_add_pd(fjy1,ty);
800 fjz1 = _mm_add_pd(fjz1,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 if (gmx_mm_any_lt(rsq22,rcutoff2))
811 r22 = _mm_mul_pd(rsq22,rinv22);
813 /* EWALD ELECTROSTATICS */
815 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
816 ewrt = _mm_mul_pd(r22,ewtabscale);
817 ewitab = _mm_cvttpd_epi32(ewrt);
818 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
819 ewitab = _mm_slli_epi32(ewitab,2);
820 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
821 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
822 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
823 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
824 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
825 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
826 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
827 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
828 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
829 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
831 d = _mm_sub_pd(r22,rswitch);
832 d = _mm_max_pd(d,_mm_setzero_pd());
833 d2 = _mm_mul_pd(d,d);
834 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
836 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
838 /* Evaluate switch function */
839 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
840 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
841 velec = _mm_mul_pd(velec,sw);
842 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
844 /* Update potential sum for this i atom from the interaction with this j atom. */
845 velec = _mm_and_pd(velec,cutoff_mask);
846 velecsum = _mm_add_pd(velecsum,velec);
850 fscal = _mm_and_pd(fscal,cutoff_mask);
852 /* Calculate temporary vectorial force */
853 tx = _mm_mul_pd(fscal,dx22);
854 ty = _mm_mul_pd(fscal,dy22);
855 tz = _mm_mul_pd(fscal,dz22);
857 /* Update vectorial force */
858 fix2 = _mm_add_pd(fix2,tx);
859 fiy2 = _mm_add_pd(fiy2,ty);
860 fiz2 = _mm_add_pd(fiz2,tz);
862 fjx2 = _mm_add_pd(fjx2,tx);
863 fjy2 = _mm_add_pd(fjy2,ty);
864 fjz2 = _mm_add_pd(fjz2,tz);
868 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
870 /* Inner loop uses 585 flops */
877 j_coord_offsetA = DIM*jnrA;
879 /* load j atom coordinates */
880 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
881 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
883 /* Calculate displacement vector */
884 dx00 = _mm_sub_pd(ix0,jx0);
885 dy00 = _mm_sub_pd(iy0,jy0);
886 dz00 = _mm_sub_pd(iz0,jz0);
887 dx01 = _mm_sub_pd(ix0,jx1);
888 dy01 = _mm_sub_pd(iy0,jy1);
889 dz01 = _mm_sub_pd(iz0,jz1);
890 dx02 = _mm_sub_pd(ix0,jx2);
891 dy02 = _mm_sub_pd(iy0,jy2);
892 dz02 = _mm_sub_pd(iz0,jz2);
893 dx10 = _mm_sub_pd(ix1,jx0);
894 dy10 = _mm_sub_pd(iy1,jy0);
895 dz10 = _mm_sub_pd(iz1,jz0);
896 dx11 = _mm_sub_pd(ix1,jx1);
897 dy11 = _mm_sub_pd(iy1,jy1);
898 dz11 = _mm_sub_pd(iz1,jz1);
899 dx12 = _mm_sub_pd(ix1,jx2);
900 dy12 = _mm_sub_pd(iy1,jy2);
901 dz12 = _mm_sub_pd(iz1,jz2);
902 dx20 = _mm_sub_pd(ix2,jx0);
903 dy20 = _mm_sub_pd(iy2,jy0);
904 dz20 = _mm_sub_pd(iz2,jz0);
905 dx21 = _mm_sub_pd(ix2,jx1);
906 dy21 = _mm_sub_pd(iy2,jy1);
907 dz21 = _mm_sub_pd(iz2,jz1);
908 dx22 = _mm_sub_pd(ix2,jx2);
909 dy22 = _mm_sub_pd(iy2,jy2);
910 dz22 = _mm_sub_pd(iz2,jz2);
912 /* Calculate squared distance and things based on it */
913 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
914 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
915 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
916 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
917 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
918 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
919 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
920 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
921 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
923 rinv00 = gmx_mm_invsqrt_pd(rsq00);
924 rinv01 = gmx_mm_invsqrt_pd(rsq01);
925 rinv02 = gmx_mm_invsqrt_pd(rsq02);
926 rinv10 = gmx_mm_invsqrt_pd(rsq10);
927 rinv11 = gmx_mm_invsqrt_pd(rsq11);
928 rinv12 = gmx_mm_invsqrt_pd(rsq12);
929 rinv20 = gmx_mm_invsqrt_pd(rsq20);
930 rinv21 = gmx_mm_invsqrt_pd(rsq21);
931 rinv22 = gmx_mm_invsqrt_pd(rsq22);
933 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
934 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
935 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
936 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
937 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
938 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
939 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
940 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
941 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
943 fjx0 = _mm_setzero_pd();
944 fjy0 = _mm_setzero_pd();
945 fjz0 = _mm_setzero_pd();
946 fjx1 = _mm_setzero_pd();
947 fjy1 = _mm_setzero_pd();
948 fjz1 = _mm_setzero_pd();
949 fjx2 = _mm_setzero_pd();
950 fjy2 = _mm_setzero_pd();
951 fjz2 = _mm_setzero_pd();
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 if (gmx_mm_any_lt(rsq00,rcutoff2))
960 r00 = _mm_mul_pd(rsq00,rinv00);
962 /* EWALD ELECTROSTATICS */
964 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
965 ewrt = _mm_mul_pd(r00,ewtabscale);
966 ewitab = _mm_cvttpd_epi32(ewrt);
967 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
968 ewitab = _mm_slli_epi32(ewitab,2);
969 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
970 ewtabD = _mm_setzero_pd();
971 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
972 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
973 ewtabFn = _mm_setzero_pd();
974 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
975 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
976 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
977 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
978 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
980 d = _mm_sub_pd(r00,rswitch);
981 d = _mm_max_pd(d,_mm_setzero_pd());
982 d2 = _mm_mul_pd(d,d);
983 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
985 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
987 /* Evaluate switch function */
988 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
989 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
990 velec = _mm_mul_pd(velec,sw);
991 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
993 /* Update potential sum for this i atom from the interaction with this j atom. */
994 velec = _mm_and_pd(velec,cutoff_mask);
995 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
996 velecsum = _mm_add_pd(velecsum,velec);
1000 fscal = _mm_and_pd(fscal,cutoff_mask);
1002 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1004 /* Calculate temporary vectorial force */
1005 tx = _mm_mul_pd(fscal,dx00);
1006 ty = _mm_mul_pd(fscal,dy00);
1007 tz = _mm_mul_pd(fscal,dz00);
1009 /* Update vectorial force */
1010 fix0 = _mm_add_pd(fix0,tx);
1011 fiy0 = _mm_add_pd(fiy0,ty);
1012 fiz0 = _mm_add_pd(fiz0,tz);
1014 fjx0 = _mm_add_pd(fjx0,tx);
1015 fjy0 = _mm_add_pd(fjy0,ty);
1016 fjz0 = _mm_add_pd(fjz0,tz);
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 if (gmx_mm_any_lt(rsq01,rcutoff2))
1027 r01 = _mm_mul_pd(rsq01,rinv01);
1029 /* EWALD ELECTROSTATICS */
1031 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032 ewrt = _mm_mul_pd(r01,ewtabscale);
1033 ewitab = _mm_cvttpd_epi32(ewrt);
1034 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1035 ewitab = _mm_slli_epi32(ewitab,2);
1036 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1037 ewtabD = _mm_setzero_pd();
1038 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1039 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1040 ewtabFn = _mm_setzero_pd();
1041 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1042 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1043 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1044 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
1045 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1047 d = _mm_sub_pd(r01,rswitch);
1048 d = _mm_max_pd(d,_mm_setzero_pd());
1049 d2 = _mm_mul_pd(d,d);
1050 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1052 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1054 /* Evaluate switch function */
1055 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1056 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
1057 velec = _mm_mul_pd(velec,sw);
1058 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1060 /* Update potential sum for this i atom from the interaction with this j atom. */
1061 velec = _mm_and_pd(velec,cutoff_mask);
1062 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1063 velecsum = _mm_add_pd(velecsum,velec);
1067 fscal = _mm_and_pd(fscal,cutoff_mask);
1069 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1071 /* Calculate temporary vectorial force */
1072 tx = _mm_mul_pd(fscal,dx01);
1073 ty = _mm_mul_pd(fscal,dy01);
1074 tz = _mm_mul_pd(fscal,dz01);
1076 /* Update vectorial force */
1077 fix0 = _mm_add_pd(fix0,tx);
1078 fiy0 = _mm_add_pd(fiy0,ty);
1079 fiz0 = _mm_add_pd(fiz0,tz);
1081 fjx1 = _mm_add_pd(fjx1,tx);
1082 fjy1 = _mm_add_pd(fjy1,ty);
1083 fjz1 = _mm_add_pd(fjz1,tz);
1087 /**************************
1088 * CALCULATE INTERACTIONS *
1089 **************************/
1091 if (gmx_mm_any_lt(rsq02,rcutoff2))
1094 r02 = _mm_mul_pd(rsq02,rinv02);
1096 /* EWALD ELECTROSTATICS */
1098 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1099 ewrt = _mm_mul_pd(r02,ewtabscale);
1100 ewitab = _mm_cvttpd_epi32(ewrt);
1101 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1102 ewitab = _mm_slli_epi32(ewitab,2);
1103 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1104 ewtabD = _mm_setzero_pd();
1105 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1106 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1107 ewtabFn = _mm_setzero_pd();
1108 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1109 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1110 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1111 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
1112 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1114 d = _mm_sub_pd(r02,rswitch);
1115 d = _mm_max_pd(d,_mm_setzero_pd());
1116 d2 = _mm_mul_pd(d,d);
1117 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1119 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1121 /* Evaluate switch function */
1122 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1123 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
1124 velec = _mm_mul_pd(velec,sw);
1125 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1127 /* Update potential sum for this i atom from the interaction with this j atom. */
1128 velec = _mm_and_pd(velec,cutoff_mask);
1129 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1130 velecsum = _mm_add_pd(velecsum,velec);
1134 fscal = _mm_and_pd(fscal,cutoff_mask);
1136 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1138 /* Calculate temporary vectorial force */
1139 tx = _mm_mul_pd(fscal,dx02);
1140 ty = _mm_mul_pd(fscal,dy02);
1141 tz = _mm_mul_pd(fscal,dz02);
1143 /* Update vectorial force */
1144 fix0 = _mm_add_pd(fix0,tx);
1145 fiy0 = _mm_add_pd(fiy0,ty);
1146 fiz0 = _mm_add_pd(fiz0,tz);
1148 fjx2 = _mm_add_pd(fjx2,tx);
1149 fjy2 = _mm_add_pd(fjy2,ty);
1150 fjz2 = _mm_add_pd(fjz2,tz);
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 if (gmx_mm_any_lt(rsq10,rcutoff2))
1161 r10 = _mm_mul_pd(rsq10,rinv10);
1163 /* EWALD ELECTROSTATICS */
1165 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1166 ewrt = _mm_mul_pd(r10,ewtabscale);
1167 ewitab = _mm_cvttpd_epi32(ewrt);
1168 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1169 ewitab = _mm_slli_epi32(ewitab,2);
1170 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1171 ewtabD = _mm_setzero_pd();
1172 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1173 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1174 ewtabFn = _mm_setzero_pd();
1175 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1176 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1177 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1178 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1179 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1181 d = _mm_sub_pd(r10,rswitch);
1182 d = _mm_max_pd(d,_mm_setzero_pd());
1183 d2 = _mm_mul_pd(d,d);
1184 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1186 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1188 /* Evaluate switch function */
1189 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1190 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1191 velec = _mm_mul_pd(velec,sw);
1192 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1194 /* Update potential sum for this i atom from the interaction with this j atom. */
1195 velec = _mm_and_pd(velec,cutoff_mask);
1196 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1197 velecsum = _mm_add_pd(velecsum,velec);
1201 fscal = _mm_and_pd(fscal,cutoff_mask);
1203 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1205 /* Calculate temporary vectorial force */
1206 tx = _mm_mul_pd(fscal,dx10);
1207 ty = _mm_mul_pd(fscal,dy10);
1208 tz = _mm_mul_pd(fscal,dz10);
1210 /* Update vectorial force */
1211 fix1 = _mm_add_pd(fix1,tx);
1212 fiy1 = _mm_add_pd(fiy1,ty);
1213 fiz1 = _mm_add_pd(fiz1,tz);
1215 fjx0 = _mm_add_pd(fjx0,tx);
1216 fjy0 = _mm_add_pd(fjy0,ty);
1217 fjz0 = _mm_add_pd(fjz0,tz);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 if (gmx_mm_any_lt(rsq11,rcutoff2))
1228 r11 = _mm_mul_pd(rsq11,rinv11);
1230 /* EWALD ELECTROSTATICS */
1232 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1233 ewrt = _mm_mul_pd(r11,ewtabscale);
1234 ewitab = _mm_cvttpd_epi32(ewrt);
1235 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1236 ewitab = _mm_slli_epi32(ewitab,2);
1237 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1238 ewtabD = _mm_setzero_pd();
1239 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1240 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1241 ewtabFn = _mm_setzero_pd();
1242 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1243 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1244 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1245 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
1246 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1248 d = _mm_sub_pd(r11,rswitch);
1249 d = _mm_max_pd(d,_mm_setzero_pd());
1250 d2 = _mm_mul_pd(d,d);
1251 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1253 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1255 /* Evaluate switch function */
1256 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1257 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
1258 velec = _mm_mul_pd(velec,sw);
1259 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1261 /* Update potential sum for this i atom from the interaction with this j atom. */
1262 velec = _mm_and_pd(velec,cutoff_mask);
1263 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1264 velecsum = _mm_add_pd(velecsum,velec);
1268 fscal = _mm_and_pd(fscal,cutoff_mask);
1270 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1272 /* Calculate temporary vectorial force */
1273 tx = _mm_mul_pd(fscal,dx11);
1274 ty = _mm_mul_pd(fscal,dy11);
1275 tz = _mm_mul_pd(fscal,dz11);
1277 /* Update vectorial force */
1278 fix1 = _mm_add_pd(fix1,tx);
1279 fiy1 = _mm_add_pd(fiy1,ty);
1280 fiz1 = _mm_add_pd(fiz1,tz);
1282 fjx1 = _mm_add_pd(fjx1,tx);
1283 fjy1 = _mm_add_pd(fjy1,ty);
1284 fjz1 = _mm_add_pd(fjz1,tz);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 if (gmx_mm_any_lt(rsq12,rcutoff2))
1295 r12 = _mm_mul_pd(rsq12,rinv12);
1297 /* EWALD ELECTROSTATICS */
1299 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300 ewrt = _mm_mul_pd(r12,ewtabscale);
1301 ewitab = _mm_cvttpd_epi32(ewrt);
1302 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1303 ewitab = _mm_slli_epi32(ewitab,2);
1304 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1305 ewtabD = _mm_setzero_pd();
1306 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1307 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1308 ewtabFn = _mm_setzero_pd();
1309 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1310 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1311 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1312 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1313 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1315 d = _mm_sub_pd(r12,rswitch);
1316 d = _mm_max_pd(d,_mm_setzero_pd());
1317 d2 = _mm_mul_pd(d,d);
1318 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1320 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1322 /* Evaluate switch function */
1323 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1324 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
1325 velec = _mm_mul_pd(velec,sw);
1326 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1328 /* Update potential sum for this i atom from the interaction with this j atom. */
1329 velec = _mm_and_pd(velec,cutoff_mask);
1330 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1331 velecsum = _mm_add_pd(velecsum,velec);
1335 fscal = _mm_and_pd(fscal,cutoff_mask);
1337 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1339 /* Calculate temporary vectorial force */
1340 tx = _mm_mul_pd(fscal,dx12);
1341 ty = _mm_mul_pd(fscal,dy12);
1342 tz = _mm_mul_pd(fscal,dz12);
1344 /* Update vectorial force */
1345 fix1 = _mm_add_pd(fix1,tx);
1346 fiy1 = _mm_add_pd(fiy1,ty);
1347 fiz1 = _mm_add_pd(fiz1,tz);
1349 fjx2 = _mm_add_pd(fjx2,tx);
1350 fjy2 = _mm_add_pd(fjy2,ty);
1351 fjz2 = _mm_add_pd(fjz2,tz);
1355 /**************************
1356 * CALCULATE INTERACTIONS *
1357 **************************/
1359 if (gmx_mm_any_lt(rsq20,rcutoff2))
1362 r20 = _mm_mul_pd(rsq20,rinv20);
1364 /* EWALD ELECTROSTATICS */
1366 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1367 ewrt = _mm_mul_pd(r20,ewtabscale);
1368 ewitab = _mm_cvttpd_epi32(ewrt);
1369 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1370 ewitab = _mm_slli_epi32(ewitab,2);
1371 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1372 ewtabD = _mm_setzero_pd();
1373 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1374 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1375 ewtabFn = _mm_setzero_pd();
1376 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1377 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1378 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1379 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1380 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1382 d = _mm_sub_pd(r20,rswitch);
1383 d = _mm_max_pd(d,_mm_setzero_pd());
1384 d2 = _mm_mul_pd(d,d);
1385 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1387 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1389 /* Evaluate switch function */
1390 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1391 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1392 velec = _mm_mul_pd(velec,sw);
1393 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1395 /* Update potential sum for this i atom from the interaction with this j atom. */
1396 velec = _mm_and_pd(velec,cutoff_mask);
1397 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1398 velecsum = _mm_add_pd(velecsum,velec);
1402 fscal = _mm_and_pd(fscal,cutoff_mask);
1404 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1406 /* Calculate temporary vectorial force */
1407 tx = _mm_mul_pd(fscal,dx20);
1408 ty = _mm_mul_pd(fscal,dy20);
1409 tz = _mm_mul_pd(fscal,dz20);
1411 /* Update vectorial force */
1412 fix2 = _mm_add_pd(fix2,tx);
1413 fiy2 = _mm_add_pd(fiy2,ty);
1414 fiz2 = _mm_add_pd(fiz2,tz);
1416 fjx0 = _mm_add_pd(fjx0,tx);
1417 fjy0 = _mm_add_pd(fjy0,ty);
1418 fjz0 = _mm_add_pd(fjz0,tz);
1422 /**************************
1423 * CALCULATE INTERACTIONS *
1424 **************************/
1426 if (gmx_mm_any_lt(rsq21,rcutoff2))
1429 r21 = _mm_mul_pd(rsq21,rinv21);
1431 /* EWALD ELECTROSTATICS */
1433 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1434 ewrt = _mm_mul_pd(r21,ewtabscale);
1435 ewitab = _mm_cvttpd_epi32(ewrt);
1436 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1437 ewitab = _mm_slli_epi32(ewitab,2);
1438 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1439 ewtabD = _mm_setzero_pd();
1440 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1441 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1442 ewtabFn = _mm_setzero_pd();
1443 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1444 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1445 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1446 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1447 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1449 d = _mm_sub_pd(r21,rswitch);
1450 d = _mm_max_pd(d,_mm_setzero_pd());
1451 d2 = _mm_mul_pd(d,d);
1452 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1454 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
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 = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
1459 velec = _mm_mul_pd(velec,sw);
1460 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1462 /* Update potential sum for this i atom from the interaction with this j atom. */
1463 velec = _mm_and_pd(velec,cutoff_mask);
1464 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1465 velecsum = _mm_add_pd(velecsum,velec);
1469 fscal = _mm_and_pd(fscal,cutoff_mask);
1471 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1473 /* Calculate temporary vectorial force */
1474 tx = _mm_mul_pd(fscal,dx21);
1475 ty = _mm_mul_pd(fscal,dy21);
1476 tz = _mm_mul_pd(fscal,dz21);
1478 /* Update vectorial force */
1479 fix2 = _mm_add_pd(fix2,tx);
1480 fiy2 = _mm_add_pd(fiy2,ty);
1481 fiz2 = _mm_add_pd(fiz2,tz);
1483 fjx1 = _mm_add_pd(fjx1,tx);
1484 fjy1 = _mm_add_pd(fjy1,ty);
1485 fjz1 = _mm_add_pd(fjz1,tz);
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 if (gmx_mm_any_lt(rsq22,rcutoff2))
1496 r22 = _mm_mul_pd(rsq22,rinv22);
1498 /* EWALD ELECTROSTATICS */
1500 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1501 ewrt = _mm_mul_pd(r22,ewtabscale);
1502 ewitab = _mm_cvttpd_epi32(ewrt);
1503 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1504 ewitab = _mm_slli_epi32(ewitab,2);
1505 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1506 ewtabD = _mm_setzero_pd();
1507 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1508 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1509 ewtabFn = _mm_setzero_pd();
1510 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1511 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1512 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1513 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1514 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1516 d = _mm_sub_pd(r22,rswitch);
1517 d = _mm_max_pd(d,_mm_setzero_pd());
1518 d2 = _mm_mul_pd(d,d);
1519 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1521 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1523 /* Evaluate switch function */
1524 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1525 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
1526 velec = _mm_mul_pd(velec,sw);
1527 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1529 /* Update potential sum for this i atom from the interaction with this j atom. */
1530 velec = _mm_and_pd(velec,cutoff_mask);
1531 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1532 velecsum = _mm_add_pd(velecsum,velec);
1536 fscal = _mm_and_pd(fscal,cutoff_mask);
1538 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1540 /* Calculate temporary vectorial force */
1541 tx = _mm_mul_pd(fscal,dx22);
1542 ty = _mm_mul_pd(fscal,dy22);
1543 tz = _mm_mul_pd(fscal,dz22);
1545 /* Update vectorial force */
1546 fix2 = _mm_add_pd(fix2,tx);
1547 fiy2 = _mm_add_pd(fiy2,ty);
1548 fiz2 = _mm_add_pd(fiz2,tz);
1550 fjx2 = _mm_add_pd(fjx2,tx);
1551 fjy2 = _mm_add_pd(fjy2,ty);
1552 fjz2 = _mm_add_pd(fjz2,tz);
1556 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1558 /* Inner loop uses 585 flops */
1561 /* End of innermost loop */
1563 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1564 f+i_coord_offset,fshift+i_shift_offset);
1567 /* Update potential energies */
1568 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1570 /* Increment number of inner iterations */
1571 inneriter += j_index_end - j_index_start;
1573 /* Outer loop uses 19 flops */
1576 /* Increment number of outer iterations */
1579 /* Update outer/inner flops */
1581 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*585);
1584 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_sse2_double
1585 * Electrostatics interaction: Ewald
1586 * VdW interaction: None
1587 * Geometry: Water3-Water3
1588 * Calculate force/pot: Force
1591 nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_sse2_double
1592 (t_nblist * gmx_restrict nlist,
1593 rvec * gmx_restrict xx,
1594 rvec * gmx_restrict ff,
1595 t_forcerec * gmx_restrict fr,
1596 t_mdatoms * gmx_restrict mdatoms,
1597 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1598 t_nrnb * gmx_restrict nrnb)
1600 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1601 * just 0 for non-waters.
1602 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1603 * jnr indices corresponding to data put in the four positions in the SIMD register.
1605 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1606 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1608 int j_coord_offsetA,j_coord_offsetB;
1609 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1610 real rcutoff_scalar;
1611 real *shiftvec,*fshift,*x,*f;
1612 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1614 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1616 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1618 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1619 int vdwjidx0A,vdwjidx0B;
1620 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1621 int vdwjidx1A,vdwjidx1B;
1622 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1623 int vdwjidx2A,vdwjidx2B;
1624 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1625 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1626 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1627 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1628 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1629 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1630 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1631 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1632 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1633 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1634 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1637 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1639 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1640 real rswitch_scalar,d_scalar;
1641 __m128d dummy_mask,cutoff_mask;
1642 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1643 __m128d one = _mm_set1_pd(1.0);
1644 __m128d two = _mm_set1_pd(2.0);
1650 jindex = nlist->jindex;
1652 shiftidx = nlist->shift;
1654 shiftvec = fr->shift_vec[0];
1655 fshift = fr->fshift[0];
1656 facel = _mm_set1_pd(fr->epsfac);
1657 charge = mdatoms->chargeA;
1659 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1660 ewtab = fr->ic->tabq_coul_FDV0;
1661 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1662 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1664 /* Setup water-specific parameters */
1665 inr = nlist->iinr[0];
1666 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1667 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1668 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1670 jq0 = _mm_set1_pd(charge[inr+0]);
1671 jq1 = _mm_set1_pd(charge[inr+1]);
1672 jq2 = _mm_set1_pd(charge[inr+2]);
1673 qq00 = _mm_mul_pd(iq0,jq0);
1674 qq01 = _mm_mul_pd(iq0,jq1);
1675 qq02 = _mm_mul_pd(iq0,jq2);
1676 qq10 = _mm_mul_pd(iq1,jq0);
1677 qq11 = _mm_mul_pd(iq1,jq1);
1678 qq12 = _mm_mul_pd(iq1,jq2);
1679 qq20 = _mm_mul_pd(iq2,jq0);
1680 qq21 = _mm_mul_pd(iq2,jq1);
1681 qq22 = _mm_mul_pd(iq2,jq2);
1683 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1684 rcutoff_scalar = fr->rcoulomb;
1685 rcutoff = _mm_set1_pd(rcutoff_scalar);
1686 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1688 rswitch_scalar = fr->rcoulomb_switch;
1689 rswitch = _mm_set1_pd(rswitch_scalar);
1690 /* Setup switch parameters */
1691 d_scalar = rcutoff_scalar-rswitch_scalar;
1692 d = _mm_set1_pd(d_scalar);
1693 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1694 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1695 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1696 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1697 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1698 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1700 /* Avoid stupid compiler warnings */
1702 j_coord_offsetA = 0;
1703 j_coord_offsetB = 0;
1708 /* Start outer loop over neighborlists */
1709 for(iidx=0; iidx<nri; iidx++)
1711 /* Load shift vector for this list */
1712 i_shift_offset = DIM*shiftidx[iidx];
1714 /* Load limits for loop over neighbors */
1715 j_index_start = jindex[iidx];
1716 j_index_end = jindex[iidx+1];
1718 /* Get outer coordinate index */
1720 i_coord_offset = DIM*inr;
1722 /* Load i particle coords and add shift vector */
1723 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1724 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1726 fix0 = _mm_setzero_pd();
1727 fiy0 = _mm_setzero_pd();
1728 fiz0 = _mm_setzero_pd();
1729 fix1 = _mm_setzero_pd();
1730 fiy1 = _mm_setzero_pd();
1731 fiz1 = _mm_setzero_pd();
1732 fix2 = _mm_setzero_pd();
1733 fiy2 = _mm_setzero_pd();
1734 fiz2 = _mm_setzero_pd();
1736 /* Start inner kernel loop */
1737 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1740 /* Get j neighbor index, and coordinate index */
1742 jnrB = jjnr[jidx+1];
1743 j_coord_offsetA = DIM*jnrA;
1744 j_coord_offsetB = DIM*jnrB;
1746 /* load j atom coordinates */
1747 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1748 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1750 /* Calculate displacement vector */
1751 dx00 = _mm_sub_pd(ix0,jx0);
1752 dy00 = _mm_sub_pd(iy0,jy0);
1753 dz00 = _mm_sub_pd(iz0,jz0);
1754 dx01 = _mm_sub_pd(ix0,jx1);
1755 dy01 = _mm_sub_pd(iy0,jy1);
1756 dz01 = _mm_sub_pd(iz0,jz1);
1757 dx02 = _mm_sub_pd(ix0,jx2);
1758 dy02 = _mm_sub_pd(iy0,jy2);
1759 dz02 = _mm_sub_pd(iz0,jz2);
1760 dx10 = _mm_sub_pd(ix1,jx0);
1761 dy10 = _mm_sub_pd(iy1,jy0);
1762 dz10 = _mm_sub_pd(iz1,jz0);
1763 dx11 = _mm_sub_pd(ix1,jx1);
1764 dy11 = _mm_sub_pd(iy1,jy1);
1765 dz11 = _mm_sub_pd(iz1,jz1);
1766 dx12 = _mm_sub_pd(ix1,jx2);
1767 dy12 = _mm_sub_pd(iy1,jy2);
1768 dz12 = _mm_sub_pd(iz1,jz2);
1769 dx20 = _mm_sub_pd(ix2,jx0);
1770 dy20 = _mm_sub_pd(iy2,jy0);
1771 dz20 = _mm_sub_pd(iz2,jz0);
1772 dx21 = _mm_sub_pd(ix2,jx1);
1773 dy21 = _mm_sub_pd(iy2,jy1);
1774 dz21 = _mm_sub_pd(iz2,jz1);
1775 dx22 = _mm_sub_pd(ix2,jx2);
1776 dy22 = _mm_sub_pd(iy2,jy2);
1777 dz22 = _mm_sub_pd(iz2,jz2);
1779 /* Calculate squared distance and things based on it */
1780 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1781 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1782 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1783 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1784 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1785 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1786 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1787 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1788 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1790 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1791 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1792 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1793 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1794 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1795 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1796 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1797 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1798 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1800 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1801 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1802 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1803 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1804 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1805 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1806 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1807 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1808 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1810 fjx0 = _mm_setzero_pd();
1811 fjy0 = _mm_setzero_pd();
1812 fjz0 = _mm_setzero_pd();
1813 fjx1 = _mm_setzero_pd();
1814 fjy1 = _mm_setzero_pd();
1815 fjz1 = _mm_setzero_pd();
1816 fjx2 = _mm_setzero_pd();
1817 fjy2 = _mm_setzero_pd();
1818 fjz2 = _mm_setzero_pd();
1820 /**************************
1821 * CALCULATE INTERACTIONS *
1822 **************************/
1824 if (gmx_mm_any_lt(rsq00,rcutoff2))
1827 r00 = _mm_mul_pd(rsq00,rinv00);
1829 /* EWALD ELECTROSTATICS */
1831 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1832 ewrt = _mm_mul_pd(r00,ewtabscale);
1833 ewitab = _mm_cvttpd_epi32(ewrt);
1834 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1835 ewitab = _mm_slli_epi32(ewitab,2);
1836 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1837 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1838 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1839 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1840 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1841 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1842 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1843 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1844 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1845 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1847 d = _mm_sub_pd(r00,rswitch);
1848 d = _mm_max_pd(d,_mm_setzero_pd());
1849 d2 = _mm_mul_pd(d,d);
1850 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1852 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1854 /* Evaluate switch function */
1855 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1856 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1857 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1861 fscal = _mm_and_pd(fscal,cutoff_mask);
1863 /* Calculate temporary vectorial force */
1864 tx = _mm_mul_pd(fscal,dx00);
1865 ty = _mm_mul_pd(fscal,dy00);
1866 tz = _mm_mul_pd(fscal,dz00);
1868 /* Update vectorial force */
1869 fix0 = _mm_add_pd(fix0,tx);
1870 fiy0 = _mm_add_pd(fiy0,ty);
1871 fiz0 = _mm_add_pd(fiz0,tz);
1873 fjx0 = _mm_add_pd(fjx0,tx);
1874 fjy0 = _mm_add_pd(fjy0,ty);
1875 fjz0 = _mm_add_pd(fjz0,tz);
1879 /**************************
1880 * CALCULATE INTERACTIONS *
1881 **************************/
1883 if (gmx_mm_any_lt(rsq01,rcutoff2))
1886 r01 = _mm_mul_pd(rsq01,rinv01);
1888 /* EWALD ELECTROSTATICS */
1890 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1891 ewrt = _mm_mul_pd(r01,ewtabscale);
1892 ewitab = _mm_cvttpd_epi32(ewrt);
1893 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1894 ewitab = _mm_slli_epi32(ewitab,2);
1895 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1896 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1897 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1898 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1899 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1900 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1901 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1902 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1903 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
1904 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1906 d = _mm_sub_pd(r01,rswitch);
1907 d = _mm_max_pd(d,_mm_setzero_pd());
1908 d2 = _mm_mul_pd(d,d);
1909 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1911 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1913 /* Evaluate switch function */
1914 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1915 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
1916 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1920 fscal = _mm_and_pd(fscal,cutoff_mask);
1922 /* Calculate temporary vectorial force */
1923 tx = _mm_mul_pd(fscal,dx01);
1924 ty = _mm_mul_pd(fscal,dy01);
1925 tz = _mm_mul_pd(fscal,dz01);
1927 /* Update vectorial force */
1928 fix0 = _mm_add_pd(fix0,tx);
1929 fiy0 = _mm_add_pd(fiy0,ty);
1930 fiz0 = _mm_add_pd(fiz0,tz);
1932 fjx1 = _mm_add_pd(fjx1,tx);
1933 fjy1 = _mm_add_pd(fjy1,ty);
1934 fjz1 = _mm_add_pd(fjz1,tz);
1938 /**************************
1939 * CALCULATE INTERACTIONS *
1940 **************************/
1942 if (gmx_mm_any_lt(rsq02,rcutoff2))
1945 r02 = _mm_mul_pd(rsq02,rinv02);
1947 /* EWALD ELECTROSTATICS */
1949 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1950 ewrt = _mm_mul_pd(r02,ewtabscale);
1951 ewitab = _mm_cvttpd_epi32(ewrt);
1952 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1953 ewitab = _mm_slli_epi32(ewitab,2);
1954 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1955 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1956 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1957 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1958 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1959 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1960 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1961 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1962 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
1963 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1965 d = _mm_sub_pd(r02,rswitch);
1966 d = _mm_max_pd(d,_mm_setzero_pd());
1967 d2 = _mm_mul_pd(d,d);
1968 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1970 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1972 /* Evaluate switch function */
1973 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1974 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
1975 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1979 fscal = _mm_and_pd(fscal,cutoff_mask);
1981 /* Calculate temporary vectorial force */
1982 tx = _mm_mul_pd(fscal,dx02);
1983 ty = _mm_mul_pd(fscal,dy02);
1984 tz = _mm_mul_pd(fscal,dz02);
1986 /* Update vectorial force */
1987 fix0 = _mm_add_pd(fix0,tx);
1988 fiy0 = _mm_add_pd(fiy0,ty);
1989 fiz0 = _mm_add_pd(fiz0,tz);
1991 fjx2 = _mm_add_pd(fjx2,tx);
1992 fjy2 = _mm_add_pd(fjy2,ty);
1993 fjz2 = _mm_add_pd(fjz2,tz);
1997 /**************************
1998 * CALCULATE INTERACTIONS *
1999 **************************/
2001 if (gmx_mm_any_lt(rsq10,rcutoff2))
2004 r10 = _mm_mul_pd(rsq10,rinv10);
2006 /* EWALD ELECTROSTATICS */
2008 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2009 ewrt = _mm_mul_pd(r10,ewtabscale);
2010 ewitab = _mm_cvttpd_epi32(ewrt);
2011 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2012 ewitab = _mm_slli_epi32(ewitab,2);
2013 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2014 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2015 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2016 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2017 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2018 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2019 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2020 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2021 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
2022 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2024 d = _mm_sub_pd(r10,rswitch);
2025 d = _mm_max_pd(d,_mm_setzero_pd());
2026 d2 = _mm_mul_pd(d,d);
2027 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2029 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2031 /* Evaluate switch function */
2032 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2033 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
2034 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
2038 fscal = _mm_and_pd(fscal,cutoff_mask);
2040 /* Calculate temporary vectorial force */
2041 tx = _mm_mul_pd(fscal,dx10);
2042 ty = _mm_mul_pd(fscal,dy10);
2043 tz = _mm_mul_pd(fscal,dz10);
2045 /* Update vectorial force */
2046 fix1 = _mm_add_pd(fix1,tx);
2047 fiy1 = _mm_add_pd(fiy1,ty);
2048 fiz1 = _mm_add_pd(fiz1,tz);
2050 fjx0 = _mm_add_pd(fjx0,tx);
2051 fjy0 = _mm_add_pd(fjy0,ty);
2052 fjz0 = _mm_add_pd(fjz0,tz);
2056 /**************************
2057 * CALCULATE INTERACTIONS *
2058 **************************/
2060 if (gmx_mm_any_lt(rsq11,rcutoff2))
2063 r11 = _mm_mul_pd(rsq11,rinv11);
2065 /* EWALD ELECTROSTATICS */
2067 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2068 ewrt = _mm_mul_pd(r11,ewtabscale);
2069 ewitab = _mm_cvttpd_epi32(ewrt);
2070 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2071 ewitab = _mm_slli_epi32(ewitab,2);
2072 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2073 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2074 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2075 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2076 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2077 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2078 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2079 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2080 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
2081 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2083 d = _mm_sub_pd(r11,rswitch);
2084 d = _mm_max_pd(d,_mm_setzero_pd());
2085 d2 = _mm_mul_pd(d,d);
2086 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2088 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2090 /* Evaluate switch function */
2091 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2092 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
2093 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2097 fscal = _mm_and_pd(fscal,cutoff_mask);
2099 /* Calculate temporary vectorial force */
2100 tx = _mm_mul_pd(fscal,dx11);
2101 ty = _mm_mul_pd(fscal,dy11);
2102 tz = _mm_mul_pd(fscal,dz11);
2104 /* Update vectorial force */
2105 fix1 = _mm_add_pd(fix1,tx);
2106 fiy1 = _mm_add_pd(fiy1,ty);
2107 fiz1 = _mm_add_pd(fiz1,tz);
2109 fjx1 = _mm_add_pd(fjx1,tx);
2110 fjy1 = _mm_add_pd(fjy1,ty);
2111 fjz1 = _mm_add_pd(fjz1,tz);
2115 /**************************
2116 * CALCULATE INTERACTIONS *
2117 **************************/
2119 if (gmx_mm_any_lt(rsq12,rcutoff2))
2122 r12 = _mm_mul_pd(rsq12,rinv12);
2124 /* EWALD ELECTROSTATICS */
2126 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2127 ewrt = _mm_mul_pd(r12,ewtabscale);
2128 ewitab = _mm_cvttpd_epi32(ewrt);
2129 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2130 ewitab = _mm_slli_epi32(ewitab,2);
2131 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2132 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2133 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2134 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2135 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2136 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2137 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2138 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2139 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
2140 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2142 d = _mm_sub_pd(r12,rswitch);
2143 d = _mm_max_pd(d,_mm_setzero_pd());
2144 d2 = _mm_mul_pd(d,d);
2145 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2147 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2149 /* Evaluate switch function */
2150 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2151 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
2152 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2156 fscal = _mm_and_pd(fscal,cutoff_mask);
2158 /* Calculate temporary vectorial force */
2159 tx = _mm_mul_pd(fscal,dx12);
2160 ty = _mm_mul_pd(fscal,dy12);
2161 tz = _mm_mul_pd(fscal,dz12);
2163 /* Update vectorial force */
2164 fix1 = _mm_add_pd(fix1,tx);
2165 fiy1 = _mm_add_pd(fiy1,ty);
2166 fiz1 = _mm_add_pd(fiz1,tz);
2168 fjx2 = _mm_add_pd(fjx2,tx);
2169 fjy2 = _mm_add_pd(fjy2,ty);
2170 fjz2 = _mm_add_pd(fjz2,tz);
2174 /**************************
2175 * CALCULATE INTERACTIONS *
2176 **************************/
2178 if (gmx_mm_any_lt(rsq20,rcutoff2))
2181 r20 = _mm_mul_pd(rsq20,rinv20);
2183 /* EWALD ELECTROSTATICS */
2185 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2186 ewrt = _mm_mul_pd(r20,ewtabscale);
2187 ewitab = _mm_cvttpd_epi32(ewrt);
2188 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2189 ewitab = _mm_slli_epi32(ewitab,2);
2190 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2191 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2192 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2193 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2194 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2195 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2196 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2197 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2198 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
2199 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2201 d = _mm_sub_pd(r20,rswitch);
2202 d = _mm_max_pd(d,_mm_setzero_pd());
2203 d2 = _mm_mul_pd(d,d);
2204 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2206 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2208 /* Evaluate switch function */
2209 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2210 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
2211 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2215 fscal = _mm_and_pd(fscal,cutoff_mask);
2217 /* Calculate temporary vectorial force */
2218 tx = _mm_mul_pd(fscal,dx20);
2219 ty = _mm_mul_pd(fscal,dy20);
2220 tz = _mm_mul_pd(fscal,dz20);
2222 /* Update vectorial force */
2223 fix2 = _mm_add_pd(fix2,tx);
2224 fiy2 = _mm_add_pd(fiy2,ty);
2225 fiz2 = _mm_add_pd(fiz2,tz);
2227 fjx0 = _mm_add_pd(fjx0,tx);
2228 fjy0 = _mm_add_pd(fjy0,ty);
2229 fjz0 = _mm_add_pd(fjz0,tz);
2233 /**************************
2234 * CALCULATE INTERACTIONS *
2235 **************************/
2237 if (gmx_mm_any_lt(rsq21,rcutoff2))
2240 r21 = _mm_mul_pd(rsq21,rinv21);
2242 /* EWALD ELECTROSTATICS */
2244 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2245 ewrt = _mm_mul_pd(r21,ewtabscale);
2246 ewitab = _mm_cvttpd_epi32(ewrt);
2247 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2248 ewitab = _mm_slli_epi32(ewitab,2);
2249 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2250 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2251 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2252 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2253 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2254 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2255 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2256 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2257 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2258 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2260 d = _mm_sub_pd(r21,rswitch);
2261 d = _mm_max_pd(d,_mm_setzero_pd());
2262 d2 = _mm_mul_pd(d,d);
2263 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2265 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2267 /* Evaluate switch function */
2268 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2269 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2270 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2274 fscal = _mm_and_pd(fscal,cutoff_mask);
2276 /* Calculate temporary vectorial force */
2277 tx = _mm_mul_pd(fscal,dx21);
2278 ty = _mm_mul_pd(fscal,dy21);
2279 tz = _mm_mul_pd(fscal,dz21);
2281 /* Update vectorial force */
2282 fix2 = _mm_add_pd(fix2,tx);
2283 fiy2 = _mm_add_pd(fiy2,ty);
2284 fiz2 = _mm_add_pd(fiz2,tz);
2286 fjx1 = _mm_add_pd(fjx1,tx);
2287 fjy1 = _mm_add_pd(fjy1,ty);
2288 fjz1 = _mm_add_pd(fjz1,tz);
2292 /**************************
2293 * CALCULATE INTERACTIONS *
2294 **************************/
2296 if (gmx_mm_any_lt(rsq22,rcutoff2))
2299 r22 = _mm_mul_pd(rsq22,rinv22);
2301 /* EWALD ELECTROSTATICS */
2303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2304 ewrt = _mm_mul_pd(r22,ewtabscale);
2305 ewitab = _mm_cvttpd_epi32(ewrt);
2306 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2307 ewitab = _mm_slli_epi32(ewitab,2);
2308 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2309 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2310 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2311 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2312 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2313 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2314 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2315 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2316 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
2317 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2319 d = _mm_sub_pd(r22,rswitch);
2320 d = _mm_max_pd(d,_mm_setzero_pd());
2321 d2 = _mm_mul_pd(d,d);
2322 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2324 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2326 /* Evaluate switch function */
2327 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2328 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
2329 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2333 fscal = _mm_and_pd(fscal,cutoff_mask);
2335 /* Calculate temporary vectorial force */
2336 tx = _mm_mul_pd(fscal,dx22);
2337 ty = _mm_mul_pd(fscal,dy22);
2338 tz = _mm_mul_pd(fscal,dz22);
2340 /* Update vectorial force */
2341 fix2 = _mm_add_pd(fix2,tx);
2342 fiy2 = _mm_add_pd(fiy2,ty);
2343 fiz2 = _mm_add_pd(fiz2,tz);
2345 fjx2 = _mm_add_pd(fjx2,tx);
2346 fjy2 = _mm_add_pd(fjy2,ty);
2347 fjz2 = _mm_add_pd(fjz2,tz);
2351 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2353 /* Inner loop uses 558 flops */
2356 if(jidx<j_index_end)
2360 j_coord_offsetA = DIM*jnrA;
2362 /* load j atom coordinates */
2363 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2364 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2366 /* Calculate displacement vector */
2367 dx00 = _mm_sub_pd(ix0,jx0);
2368 dy00 = _mm_sub_pd(iy0,jy0);
2369 dz00 = _mm_sub_pd(iz0,jz0);
2370 dx01 = _mm_sub_pd(ix0,jx1);
2371 dy01 = _mm_sub_pd(iy0,jy1);
2372 dz01 = _mm_sub_pd(iz0,jz1);
2373 dx02 = _mm_sub_pd(ix0,jx2);
2374 dy02 = _mm_sub_pd(iy0,jy2);
2375 dz02 = _mm_sub_pd(iz0,jz2);
2376 dx10 = _mm_sub_pd(ix1,jx0);
2377 dy10 = _mm_sub_pd(iy1,jy0);
2378 dz10 = _mm_sub_pd(iz1,jz0);
2379 dx11 = _mm_sub_pd(ix1,jx1);
2380 dy11 = _mm_sub_pd(iy1,jy1);
2381 dz11 = _mm_sub_pd(iz1,jz1);
2382 dx12 = _mm_sub_pd(ix1,jx2);
2383 dy12 = _mm_sub_pd(iy1,jy2);
2384 dz12 = _mm_sub_pd(iz1,jz2);
2385 dx20 = _mm_sub_pd(ix2,jx0);
2386 dy20 = _mm_sub_pd(iy2,jy0);
2387 dz20 = _mm_sub_pd(iz2,jz0);
2388 dx21 = _mm_sub_pd(ix2,jx1);
2389 dy21 = _mm_sub_pd(iy2,jy1);
2390 dz21 = _mm_sub_pd(iz2,jz1);
2391 dx22 = _mm_sub_pd(ix2,jx2);
2392 dy22 = _mm_sub_pd(iy2,jy2);
2393 dz22 = _mm_sub_pd(iz2,jz2);
2395 /* Calculate squared distance and things based on it */
2396 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2397 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2398 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2399 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2400 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2401 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2402 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2403 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2404 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2406 rinv00 = gmx_mm_invsqrt_pd(rsq00);
2407 rinv01 = gmx_mm_invsqrt_pd(rsq01);
2408 rinv02 = gmx_mm_invsqrt_pd(rsq02);
2409 rinv10 = gmx_mm_invsqrt_pd(rsq10);
2410 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2411 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2412 rinv20 = gmx_mm_invsqrt_pd(rsq20);
2413 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2414 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2416 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
2417 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
2418 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
2419 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
2420 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2421 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2422 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
2423 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2424 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2426 fjx0 = _mm_setzero_pd();
2427 fjy0 = _mm_setzero_pd();
2428 fjz0 = _mm_setzero_pd();
2429 fjx1 = _mm_setzero_pd();
2430 fjy1 = _mm_setzero_pd();
2431 fjz1 = _mm_setzero_pd();
2432 fjx2 = _mm_setzero_pd();
2433 fjy2 = _mm_setzero_pd();
2434 fjz2 = _mm_setzero_pd();
2436 /**************************
2437 * CALCULATE INTERACTIONS *
2438 **************************/
2440 if (gmx_mm_any_lt(rsq00,rcutoff2))
2443 r00 = _mm_mul_pd(rsq00,rinv00);
2445 /* EWALD ELECTROSTATICS */
2447 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2448 ewrt = _mm_mul_pd(r00,ewtabscale);
2449 ewitab = _mm_cvttpd_epi32(ewrt);
2450 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2451 ewitab = _mm_slli_epi32(ewitab,2);
2452 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2453 ewtabD = _mm_setzero_pd();
2454 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2455 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2456 ewtabFn = _mm_setzero_pd();
2457 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2458 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2459 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2460 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
2461 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2463 d = _mm_sub_pd(r00,rswitch);
2464 d = _mm_max_pd(d,_mm_setzero_pd());
2465 d2 = _mm_mul_pd(d,d);
2466 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2468 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2470 /* Evaluate switch function */
2471 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2472 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
2473 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2477 fscal = _mm_and_pd(fscal,cutoff_mask);
2479 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2481 /* Calculate temporary vectorial force */
2482 tx = _mm_mul_pd(fscal,dx00);
2483 ty = _mm_mul_pd(fscal,dy00);
2484 tz = _mm_mul_pd(fscal,dz00);
2486 /* Update vectorial force */
2487 fix0 = _mm_add_pd(fix0,tx);
2488 fiy0 = _mm_add_pd(fiy0,ty);
2489 fiz0 = _mm_add_pd(fiz0,tz);
2491 fjx0 = _mm_add_pd(fjx0,tx);
2492 fjy0 = _mm_add_pd(fjy0,ty);
2493 fjz0 = _mm_add_pd(fjz0,tz);
2497 /**************************
2498 * CALCULATE INTERACTIONS *
2499 **************************/
2501 if (gmx_mm_any_lt(rsq01,rcutoff2))
2504 r01 = _mm_mul_pd(rsq01,rinv01);
2506 /* EWALD ELECTROSTATICS */
2508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2509 ewrt = _mm_mul_pd(r01,ewtabscale);
2510 ewitab = _mm_cvttpd_epi32(ewrt);
2511 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2512 ewitab = _mm_slli_epi32(ewitab,2);
2513 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2514 ewtabD = _mm_setzero_pd();
2515 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2516 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2517 ewtabFn = _mm_setzero_pd();
2518 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2519 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2520 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2521 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
2522 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2524 d = _mm_sub_pd(r01,rswitch);
2525 d = _mm_max_pd(d,_mm_setzero_pd());
2526 d2 = _mm_mul_pd(d,d);
2527 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2529 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2531 /* Evaluate switch function */
2532 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2533 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
2534 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
2538 fscal = _mm_and_pd(fscal,cutoff_mask);
2540 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2542 /* Calculate temporary vectorial force */
2543 tx = _mm_mul_pd(fscal,dx01);
2544 ty = _mm_mul_pd(fscal,dy01);
2545 tz = _mm_mul_pd(fscal,dz01);
2547 /* Update vectorial force */
2548 fix0 = _mm_add_pd(fix0,tx);
2549 fiy0 = _mm_add_pd(fiy0,ty);
2550 fiz0 = _mm_add_pd(fiz0,tz);
2552 fjx1 = _mm_add_pd(fjx1,tx);
2553 fjy1 = _mm_add_pd(fjy1,ty);
2554 fjz1 = _mm_add_pd(fjz1,tz);
2558 /**************************
2559 * CALCULATE INTERACTIONS *
2560 **************************/
2562 if (gmx_mm_any_lt(rsq02,rcutoff2))
2565 r02 = _mm_mul_pd(rsq02,rinv02);
2567 /* EWALD ELECTROSTATICS */
2569 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2570 ewrt = _mm_mul_pd(r02,ewtabscale);
2571 ewitab = _mm_cvttpd_epi32(ewrt);
2572 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2573 ewitab = _mm_slli_epi32(ewitab,2);
2574 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2575 ewtabD = _mm_setzero_pd();
2576 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2577 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2578 ewtabFn = _mm_setzero_pd();
2579 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2580 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2581 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2582 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
2583 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2585 d = _mm_sub_pd(r02,rswitch);
2586 d = _mm_max_pd(d,_mm_setzero_pd());
2587 d2 = _mm_mul_pd(d,d);
2588 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2590 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
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 = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
2595 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
2599 fscal = _mm_and_pd(fscal,cutoff_mask);
2601 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2603 /* Calculate temporary vectorial force */
2604 tx = _mm_mul_pd(fscal,dx02);
2605 ty = _mm_mul_pd(fscal,dy02);
2606 tz = _mm_mul_pd(fscal,dz02);
2608 /* Update vectorial force */
2609 fix0 = _mm_add_pd(fix0,tx);
2610 fiy0 = _mm_add_pd(fiy0,ty);
2611 fiz0 = _mm_add_pd(fiz0,tz);
2613 fjx2 = _mm_add_pd(fjx2,tx);
2614 fjy2 = _mm_add_pd(fjy2,ty);
2615 fjz2 = _mm_add_pd(fjz2,tz);
2619 /**************************
2620 * CALCULATE INTERACTIONS *
2621 **************************/
2623 if (gmx_mm_any_lt(rsq10,rcutoff2))
2626 r10 = _mm_mul_pd(rsq10,rinv10);
2628 /* EWALD ELECTROSTATICS */
2630 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2631 ewrt = _mm_mul_pd(r10,ewtabscale);
2632 ewitab = _mm_cvttpd_epi32(ewrt);
2633 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2634 ewitab = _mm_slli_epi32(ewitab,2);
2635 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2636 ewtabD = _mm_setzero_pd();
2637 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2638 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2639 ewtabFn = _mm_setzero_pd();
2640 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2641 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2642 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2643 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
2644 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2646 d = _mm_sub_pd(r10,rswitch);
2647 d = _mm_max_pd(d,_mm_setzero_pd());
2648 d2 = _mm_mul_pd(d,d);
2649 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2651 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2653 /* Evaluate switch function */
2654 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2655 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
2656 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
2660 fscal = _mm_and_pd(fscal,cutoff_mask);
2662 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2664 /* Calculate temporary vectorial force */
2665 tx = _mm_mul_pd(fscal,dx10);
2666 ty = _mm_mul_pd(fscal,dy10);
2667 tz = _mm_mul_pd(fscal,dz10);
2669 /* Update vectorial force */
2670 fix1 = _mm_add_pd(fix1,tx);
2671 fiy1 = _mm_add_pd(fiy1,ty);
2672 fiz1 = _mm_add_pd(fiz1,tz);
2674 fjx0 = _mm_add_pd(fjx0,tx);
2675 fjy0 = _mm_add_pd(fjy0,ty);
2676 fjz0 = _mm_add_pd(fjz0,tz);
2680 /**************************
2681 * CALCULATE INTERACTIONS *
2682 **************************/
2684 if (gmx_mm_any_lt(rsq11,rcutoff2))
2687 r11 = _mm_mul_pd(rsq11,rinv11);
2689 /* EWALD ELECTROSTATICS */
2691 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2692 ewrt = _mm_mul_pd(r11,ewtabscale);
2693 ewitab = _mm_cvttpd_epi32(ewrt);
2694 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2695 ewitab = _mm_slli_epi32(ewitab,2);
2696 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2697 ewtabD = _mm_setzero_pd();
2698 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2699 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2700 ewtabFn = _mm_setzero_pd();
2701 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2702 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2703 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2704 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
2705 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2707 d = _mm_sub_pd(r11,rswitch);
2708 d = _mm_max_pd(d,_mm_setzero_pd());
2709 d2 = _mm_mul_pd(d,d);
2710 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2712 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2714 /* Evaluate switch function */
2715 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2716 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
2717 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2721 fscal = _mm_and_pd(fscal,cutoff_mask);
2723 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2725 /* Calculate temporary vectorial force */
2726 tx = _mm_mul_pd(fscal,dx11);
2727 ty = _mm_mul_pd(fscal,dy11);
2728 tz = _mm_mul_pd(fscal,dz11);
2730 /* Update vectorial force */
2731 fix1 = _mm_add_pd(fix1,tx);
2732 fiy1 = _mm_add_pd(fiy1,ty);
2733 fiz1 = _mm_add_pd(fiz1,tz);
2735 fjx1 = _mm_add_pd(fjx1,tx);
2736 fjy1 = _mm_add_pd(fjy1,ty);
2737 fjz1 = _mm_add_pd(fjz1,tz);
2741 /**************************
2742 * CALCULATE INTERACTIONS *
2743 **************************/
2745 if (gmx_mm_any_lt(rsq12,rcutoff2))
2748 r12 = _mm_mul_pd(rsq12,rinv12);
2750 /* EWALD ELECTROSTATICS */
2752 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2753 ewrt = _mm_mul_pd(r12,ewtabscale);
2754 ewitab = _mm_cvttpd_epi32(ewrt);
2755 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2756 ewitab = _mm_slli_epi32(ewitab,2);
2757 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2758 ewtabD = _mm_setzero_pd();
2759 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2760 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2761 ewtabFn = _mm_setzero_pd();
2762 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2763 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2764 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2765 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
2766 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2768 d = _mm_sub_pd(r12,rswitch);
2769 d = _mm_max_pd(d,_mm_setzero_pd());
2770 d2 = _mm_mul_pd(d,d);
2771 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2773 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2775 /* Evaluate switch function */
2776 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2777 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
2778 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2782 fscal = _mm_and_pd(fscal,cutoff_mask);
2784 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2786 /* Calculate temporary vectorial force */
2787 tx = _mm_mul_pd(fscal,dx12);
2788 ty = _mm_mul_pd(fscal,dy12);
2789 tz = _mm_mul_pd(fscal,dz12);
2791 /* Update vectorial force */
2792 fix1 = _mm_add_pd(fix1,tx);
2793 fiy1 = _mm_add_pd(fiy1,ty);
2794 fiz1 = _mm_add_pd(fiz1,tz);
2796 fjx2 = _mm_add_pd(fjx2,tx);
2797 fjy2 = _mm_add_pd(fjy2,ty);
2798 fjz2 = _mm_add_pd(fjz2,tz);
2802 /**************************
2803 * CALCULATE INTERACTIONS *
2804 **************************/
2806 if (gmx_mm_any_lt(rsq20,rcutoff2))
2809 r20 = _mm_mul_pd(rsq20,rinv20);
2811 /* EWALD ELECTROSTATICS */
2813 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2814 ewrt = _mm_mul_pd(r20,ewtabscale);
2815 ewitab = _mm_cvttpd_epi32(ewrt);
2816 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2817 ewitab = _mm_slli_epi32(ewitab,2);
2818 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2819 ewtabD = _mm_setzero_pd();
2820 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2821 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2822 ewtabFn = _mm_setzero_pd();
2823 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2824 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2825 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2826 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
2827 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2829 d = _mm_sub_pd(r20,rswitch);
2830 d = _mm_max_pd(d,_mm_setzero_pd());
2831 d2 = _mm_mul_pd(d,d);
2832 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2834 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2836 /* Evaluate switch function */
2837 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2838 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
2839 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2843 fscal = _mm_and_pd(fscal,cutoff_mask);
2845 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2847 /* Calculate temporary vectorial force */
2848 tx = _mm_mul_pd(fscal,dx20);
2849 ty = _mm_mul_pd(fscal,dy20);
2850 tz = _mm_mul_pd(fscal,dz20);
2852 /* Update vectorial force */
2853 fix2 = _mm_add_pd(fix2,tx);
2854 fiy2 = _mm_add_pd(fiy2,ty);
2855 fiz2 = _mm_add_pd(fiz2,tz);
2857 fjx0 = _mm_add_pd(fjx0,tx);
2858 fjy0 = _mm_add_pd(fjy0,ty);
2859 fjz0 = _mm_add_pd(fjz0,tz);
2863 /**************************
2864 * CALCULATE INTERACTIONS *
2865 **************************/
2867 if (gmx_mm_any_lt(rsq21,rcutoff2))
2870 r21 = _mm_mul_pd(rsq21,rinv21);
2872 /* EWALD ELECTROSTATICS */
2874 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2875 ewrt = _mm_mul_pd(r21,ewtabscale);
2876 ewitab = _mm_cvttpd_epi32(ewrt);
2877 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2878 ewitab = _mm_slli_epi32(ewitab,2);
2879 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2880 ewtabD = _mm_setzero_pd();
2881 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2882 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2883 ewtabFn = _mm_setzero_pd();
2884 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2885 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2886 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2887 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2888 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2890 d = _mm_sub_pd(r21,rswitch);
2891 d = _mm_max_pd(d,_mm_setzero_pd());
2892 d2 = _mm_mul_pd(d,d);
2893 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2895 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2897 /* Evaluate switch function */
2898 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2899 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2900 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2904 fscal = _mm_and_pd(fscal,cutoff_mask);
2906 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2908 /* Calculate temporary vectorial force */
2909 tx = _mm_mul_pd(fscal,dx21);
2910 ty = _mm_mul_pd(fscal,dy21);
2911 tz = _mm_mul_pd(fscal,dz21);
2913 /* Update vectorial force */
2914 fix2 = _mm_add_pd(fix2,tx);
2915 fiy2 = _mm_add_pd(fiy2,ty);
2916 fiz2 = _mm_add_pd(fiz2,tz);
2918 fjx1 = _mm_add_pd(fjx1,tx);
2919 fjy1 = _mm_add_pd(fjy1,ty);
2920 fjz1 = _mm_add_pd(fjz1,tz);
2924 /**************************
2925 * CALCULATE INTERACTIONS *
2926 **************************/
2928 if (gmx_mm_any_lt(rsq22,rcutoff2))
2931 r22 = _mm_mul_pd(rsq22,rinv22);
2933 /* EWALD ELECTROSTATICS */
2935 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2936 ewrt = _mm_mul_pd(r22,ewtabscale);
2937 ewitab = _mm_cvttpd_epi32(ewrt);
2938 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2939 ewitab = _mm_slli_epi32(ewitab,2);
2940 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2941 ewtabD = _mm_setzero_pd();
2942 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2943 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2944 ewtabFn = _mm_setzero_pd();
2945 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2946 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2947 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2948 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
2949 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2951 d = _mm_sub_pd(r22,rswitch);
2952 d = _mm_max_pd(d,_mm_setzero_pd());
2953 d2 = _mm_mul_pd(d,d);
2954 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2956 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2958 /* Evaluate switch function */
2959 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2960 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
2961 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2965 fscal = _mm_and_pd(fscal,cutoff_mask);
2967 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2969 /* Calculate temporary vectorial force */
2970 tx = _mm_mul_pd(fscal,dx22);
2971 ty = _mm_mul_pd(fscal,dy22);
2972 tz = _mm_mul_pd(fscal,dz22);
2974 /* Update vectorial force */
2975 fix2 = _mm_add_pd(fix2,tx);
2976 fiy2 = _mm_add_pd(fiy2,ty);
2977 fiz2 = _mm_add_pd(fiz2,tz);
2979 fjx2 = _mm_add_pd(fjx2,tx);
2980 fjy2 = _mm_add_pd(fjy2,ty);
2981 fjz2 = _mm_add_pd(fjz2,tz);
2985 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2987 /* Inner loop uses 558 flops */
2990 /* End of innermost loop */
2992 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2993 f+i_coord_offset,fshift+i_shift_offset);
2995 /* Increment number of inner iterations */
2996 inneriter += j_index_end - j_index_start;
2998 /* Outer loop uses 18 flops */
3001 /* Increment number of outer iterations */
3004 /* Update outer/inner flops */
3006 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*558);