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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_sse4_1_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
113 __m128i ifour = _mm_set1_epi32(4);
114 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
117 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
119 __m128 dummy_mask,cutoff_mask;
120 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
121 __m128 one = _mm_set1_ps(1.0);
122 __m128 two = _mm_set1_ps(2.0);
128 jindex = nlist->jindex;
130 shiftidx = nlist->shift;
132 shiftvec = fr->shift_vec[0];
133 fshift = fr->fshift[0];
134 facel = _mm_set1_ps(fr->epsfac);
135 charge = mdatoms->chargeA;
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 vftab = kernel_data->table_vdw->data;
141 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
143 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
144 ewtab = fr->ic->tabq_coul_FDV0;
145 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
146 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
148 /* Setup water-specific parameters */
149 inr = nlist->iinr[0];
150 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
151 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
152 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
153 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
155 jq0 = _mm_set1_ps(charge[inr+0]);
156 jq1 = _mm_set1_ps(charge[inr+1]);
157 jq2 = _mm_set1_ps(charge[inr+2]);
158 vdwjidx0A = 2*vdwtype[inr+0];
159 qq00 = _mm_mul_ps(iq0,jq0);
160 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
161 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
162 qq01 = _mm_mul_ps(iq0,jq1);
163 qq02 = _mm_mul_ps(iq0,jq2);
164 qq10 = _mm_mul_ps(iq1,jq0);
165 qq11 = _mm_mul_ps(iq1,jq1);
166 qq12 = _mm_mul_ps(iq1,jq2);
167 qq20 = _mm_mul_ps(iq2,jq0);
168 qq21 = _mm_mul_ps(iq2,jq1);
169 qq22 = _mm_mul_ps(iq2,jq2);
171 /* Avoid stupid compiler warnings */
172 jnrA = jnrB = jnrC = jnrD = 0;
181 for(iidx=0;iidx<4*DIM;iidx++)
186 /* Start outer loop over neighborlists */
187 for(iidx=0; iidx<nri; iidx++)
189 /* Load shift vector for this list */
190 i_shift_offset = DIM*shiftidx[iidx];
192 /* Load limits for loop over neighbors */
193 j_index_start = jindex[iidx];
194 j_index_end = jindex[iidx+1];
196 /* Get outer coordinate index */
198 i_coord_offset = DIM*inr;
200 /* Load i particle coords and add shift vector */
201 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
202 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
204 fix0 = _mm_setzero_ps();
205 fiy0 = _mm_setzero_ps();
206 fiz0 = _mm_setzero_ps();
207 fix1 = _mm_setzero_ps();
208 fiy1 = _mm_setzero_ps();
209 fiz1 = _mm_setzero_ps();
210 fix2 = _mm_setzero_ps();
211 fiy2 = _mm_setzero_ps();
212 fiz2 = _mm_setzero_ps();
214 /* Reset potential sums */
215 velecsum = _mm_setzero_ps();
216 vvdwsum = _mm_setzero_ps();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
222 /* Get j neighbor index, and coordinate index */
227 j_coord_offsetA = DIM*jnrA;
228 j_coord_offsetB = DIM*jnrB;
229 j_coord_offsetC = DIM*jnrC;
230 j_coord_offsetD = DIM*jnrD;
232 /* load j atom coordinates */
233 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
234 x+j_coord_offsetC,x+j_coord_offsetD,
235 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
237 /* Calculate displacement vector */
238 dx00 = _mm_sub_ps(ix0,jx0);
239 dy00 = _mm_sub_ps(iy0,jy0);
240 dz00 = _mm_sub_ps(iz0,jz0);
241 dx01 = _mm_sub_ps(ix0,jx1);
242 dy01 = _mm_sub_ps(iy0,jy1);
243 dz01 = _mm_sub_ps(iz0,jz1);
244 dx02 = _mm_sub_ps(ix0,jx2);
245 dy02 = _mm_sub_ps(iy0,jy2);
246 dz02 = _mm_sub_ps(iz0,jz2);
247 dx10 = _mm_sub_ps(ix1,jx0);
248 dy10 = _mm_sub_ps(iy1,jy0);
249 dz10 = _mm_sub_ps(iz1,jz0);
250 dx11 = _mm_sub_ps(ix1,jx1);
251 dy11 = _mm_sub_ps(iy1,jy1);
252 dz11 = _mm_sub_ps(iz1,jz1);
253 dx12 = _mm_sub_ps(ix1,jx2);
254 dy12 = _mm_sub_ps(iy1,jy2);
255 dz12 = _mm_sub_ps(iz1,jz2);
256 dx20 = _mm_sub_ps(ix2,jx0);
257 dy20 = _mm_sub_ps(iy2,jy0);
258 dz20 = _mm_sub_ps(iz2,jz0);
259 dx21 = _mm_sub_ps(ix2,jx1);
260 dy21 = _mm_sub_ps(iy2,jy1);
261 dz21 = _mm_sub_ps(iz2,jz1);
262 dx22 = _mm_sub_ps(ix2,jx2);
263 dy22 = _mm_sub_ps(iy2,jy2);
264 dz22 = _mm_sub_ps(iz2,jz2);
266 /* Calculate squared distance and things based on it */
267 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
268 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
269 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
270 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
271 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
272 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
273 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
274 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
275 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
277 rinv00 = gmx_mm_invsqrt_ps(rsq00);
278 rinv01 = gmx_mm_invsqrt_ps(rsq01);
279 rinv02 = gmx_mm_invsqrt_ps(rsq02);
280 rinv10 = gmx_mm_invsqrt_ps(rsq10);
281 rinv11 = gmx_mm_invsqrt_ps(rsq11);
282 rinv12 = gmx_mm_invsqrt_ps(rsq12);
283 rinv20 = gmx_mm_invsqrt_ps(rsq20);
284 rinv21 = gmx_mm_invsqrt_ps(rsq21);
285 rinv22 = gmx_mm_invsqrt_ps(rsq22);
287 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
288 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
289 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
290 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
291 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
292 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
293 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
294 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
295 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
297 fjx0 = _mm_setzero_ps();
298 fjy0 = _mm_setzero_ps();
299 fjz0 = _mm_setzero_ps();
300 fjx1 = _mm_setzero_ps();
301 fjy1 = _mm_setzero_ps();
302 fjz1 = _mm_setzero_ps();
303 fjx2 = _mm_setzero_ps();
304 fjy2 = _mm_setzero_ps();
305 fjz2 = _mm_setzero_ps();
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 r00 = _mm_mul_ps(rsq00,rinv00);
313 /* Calculate table index by multiplying r with table scale and truncate to integer */
314 rt = _mm_mul_ps(r00,vftabscale);
315 vfitab = _mm_cvttps_epi32(rt);
316 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
317 vfitab = _mm_slli_epi32(vfitab,3);
319 /* EWALD ELECTROSTATICS */
321 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
322 ewrt = _mm_mul_ps(r00,ewtabscale);
323 ewitab = _mm_cvttps_epi32(ewrt);
324 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
325 ewitab = _mm_slli_epi32(ewitab,2);
326 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
327 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
328 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
329 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
330 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
331 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
332 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
333 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
334 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
336 /* CUBIC SPLINE TABLE DISPERSION */
337 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
338 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
339 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
340 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
341 _MM_TRANSPOSE4_PS(Y,F,G,H);
342 Heps = _mm_mul_ps(vfeps,H);
343 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
344 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
345 vvdw6 = _mm_mul_ps(c6_00,VV);
346 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
347 fvdw6 = _mm_mul_ps(c6_00,FF);
349 /* CUBIC SPLINE TABLE REPULSION */
350 vfitab = _mm_add_epi32(vfitab,ifour);
351 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
352 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
353 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
354 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
355 _MM_TRANSPOSE4_PS(Y,F,G,H);
356 Heps = _mm_mul_ps(vfeps,H);
357 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
358 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
359 vvdw12 = _mm_mul_ps(c12_00,VV);
360 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
361 fvdw12 = _mm_mul_ps(c12_00,FF);
362 vvdw = _mm_add_ps(vvdw12,vvdw6);
363 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_ps(velecsum,velec);
367 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
369 fscal = _mm_add_ps(felec,fvdw);
371 /* Calculate temporary vectorial force */
372 tx = _mm_mul_ps(fscal,dx00);
373 ty = _mm_mul_ps(fscal,dy00);
374 tz = _mm_mul_ps(fscal,dz00);
376 /* Update vectorial force */
377 fix0 = _mm_add_ps(fix0,tx);
378 fiy0 = _mm_add_ps(fiy0,ty);
379 fiz0 = _mm_add_ps(fiz0,tz);
381 fjx0 = _mm_add_ps(fjx0,tx);
382 fjy0 = _mm_add_ps(fjy0,ty);
383 fjz0 = _mm_add_ps(fjz0,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 r01 = _mm_mul_ps(rsq01,rinv01);
391 /* EWALD ELECTROSTATICS */
393 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
394 ewrt = _mm_mul_ps(r01,ewtabscale);
395 ewitab = _mm_cvttps_epi32(ewrt);
396 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
397 ewitab = _mm_slli_epi32(ewitab,2);
398 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
399 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
400 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
401 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
402 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
403 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
404 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
405 velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
406 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velecsum = _mm_add_ps(velecsum,velec);
413 /* Calculate temporary vectorial force */
414 tx = _mm_mul_ps(fscal,dx01);
415 ty = _mm_mul_ps(fscal,dy01);
416 tz = _mm_mul_ps(fscal,dz01);
418 /* Update vectorial force */
419 fix0 = _mm_add_ps(fix0,tx);
420 fiy0 = _mm_add_ps(fiy0,ty);
421 fiz0 = _mm_add_ps(fiz0,tz);
423 fjx1 = _mm_add_ps(fjx1,tx);
424 fjy1 = _mm_add_ps(fjy1,ty);
425 fjz1 = _mm_add_ps(fjz1,tz);
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 r02 = _mm_mul_ps(rsq02,rinv02);
433 /* EWALD ELECTROSTATICS */
435 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
436 ewrt = _mm_mul_ps(r02,ewtabscale);
437 ewitab = _mm_cvttps_epi32(ewrt);
438 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
439 ewitab = _mm_slli_epi32(ewitab,2);
440 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
441 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
442 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
443 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
444 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
445 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
446 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
447 velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
448 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_ps(velecsum,velec);
455 /* Calculate temporary vectorial force */
456 tx = _mm_mul_ps(fscal,dx02);
457 ty = _mm_mul_ps(fscal,dy02);
458 tz = _mm_mul_ps(fscal,dz02);
460 /* Update vectorial force */
461 fix0 = _mm_add_ps(fix0,tx);
462 fiy0 = _mm_add_ps(fiy0,ty);
463 fiz0 = _mm_add_ps(fiz0,tz);
465 fjx2 = _mm_add_ps(fjx2,tx);
466 fjy2 = _mm_add_ps(fjy2,ty);
467 fjz2 = _mm_add_ps(fjz2,tz);
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
473 r10 = _mm_mul_ps(rsq10,rinv10);
475 /* EWALD ELECTROSTATICS */
477 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
478 ewrt = _mm_mul_ps(r10,ewtabscale);
479 ewitab = _mm_cvttps_epi32(ewrt);
480 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
481 ewitab = _mm_slli_epi32(ewitab,2);
482 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
483 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
484 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
485 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
486 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
487 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
488 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
489 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
490 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
492 /* Update potential sum for this i atom from the interaction with this j atom. */
493 velecsum = _mm_add_ps(velecsum,velec);
497 /* Calculate temporary vectorial force */
498 tx = _mm_mul_ps(fscal,dx10);
499 ty = _mm_mul_ps(fscal,dy10);
500 tz = _mm_mul_ps(fscal,dz10);
502 /* Update vectorial force */
503 fix1 = _mm_add_ps(fix1,tx);
504 fiy1 = _mm_add_ps(fiy1,ty);
505 fiz1 = _mm_add_ps(fiz1,tz);
507 fjx0 = _mm_add_ps(fjx0,tx);
508 fjy0 = _mm_add_ps(fjy0,ty);
509 fjz0 = _mm_add_ps(fjz0,tz);
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
515 r11 = _mm_mul_ps(rsq11,rinv11);
517 /* EWALD ELECTROSTATICS */
519 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
520 ewrt = _mm_mul_ps(r11,ewtabscale);
521 ewitab = _mm_cvttps_epi32(ewrt);
522 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
523 ewitab = _mm_slli_epi32(ewitab,2);
524 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
525 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
526 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
527 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
528 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
529 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
530 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
531 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
532 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velecsum = _mm_add_ps(velecsum,velec);
539 /* Calculate temporary vectorial force */
540 tx = _mm_mul_ps(fscal,dx11);
541 ty = _mm_mul_ps(fscal,dy11);
542 tz = _mm_mul_ps(fscal,dz11);
544 /* Update vectorial force */
545 fix1 = _mm_add_ps(fix1,tx);
546 fiy1 = _mm_add_ps(fiy1,ty);
547 fiz1 = _mm_add_ps(fiz1,tz);
549 fjx1 = _mm_add_ps(fjx1,tx);
550 fjy1 = _mm_add_ps(fjy1,ty);
551 fjz1 = _mm_add_ps(fjz1,tz);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 r12 = _mm_mul_ps(rsq12,rinv12);
559 /* EWALD ELECTROSTATICS */
561 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
562 ewrt = _mm_mul_ps(r12,ewtabscale);
563 ewitab = _mm_cvttps_epi32(ewrt);
564 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
565 ewitab = _mm_slli_epi32(ewitab,2);
566 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
567 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
568 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
569 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
570 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
571 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
572 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
573 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
574 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velecsum = _mm_add_ps(velecsum,velec);
581 /* Calculate temporary vectorial force */
582 tx = _mm_mul_ps(fscal,dx12);
583 ty = _mm_mul_ps(fscal,dy12);
584 tz = _mm_mul_ps(fscal,dz12);
586 /* Update vectorial force */
587 fix1 = _mm_add_ps(fix1,tx);
588 fiy1 = _mm_add_ps(fiy1,ty);
589 fiz1 = _mm_add_ps(fiz1,tz);
591 fjx2 = _mm_add_ps(fjx2,tx);
592 fjy2 = _mm_add_ps(fjy2,ty);
593 fjz2 = _mm_add_ps(fjz2,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 r20 = _mm_mul_ps(rsq20,rinv20);
601 /* EWALD ELECTROSTATICS */
603 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
604 ewrt = _mm_mul_ps(r20,ewtabscale);
605 ewitab = _mm_cvttps_epi32(ewrt);
606 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
607 ewitab = _mm_slli_epi32(ewitab,2);
608 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
609 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
610 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
611 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
612 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
613 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
614 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
615 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
616 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 velecsum = _mm_add_ps(velecsum,velec);
623 /* Calculate temporary vectorial force */
624 tx = _mm_mul_ps(fscal,dx20);
625 ty = _mm_mul_ps(fscal,dy20);
626 tz = _mm_mul_ps(fscal,dz20);
628 /* Update vectorial force */
629 fix2 = _mm_add_ps(fix2,tx);
630 fiy2 = _mm_add_ps(fiy2,ty);
631 fiz2 = _mm_add_ps(fiz2,tz);
633 fjx0 = _mm_add_ps(fjx0,tx);
634 fjy0 = _mm_add_ps(fjy0,ty);
635 fjz0 = _mm_add_ps(fjz0,tz);
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
641 r21 = _mm_mul_ps(rsq21,rinv21);
643 /* EWALD ELECTROSTATICS */
645 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
646 ewrt = _mm_mul_ps(r21,ewtabscale);
647 ewitab = _mm_cvttps_epi32(ewrt);
648 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
649 ewitab = _mm_slli_epi32(ewitab,2);
650 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
651 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
652 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
653 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
654 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
655 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
656 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
657 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
658 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velecsum = _mm_add_ps(velecsum,velec);
665 /* Calculate temporary vectorial force */
666 tx = _mm_mul_ps(fscal,dx21);
667 ty = _mm_mul_ps(fscal,dy21);
668 tz = _mm_mul_ps(fscal,dz21);
670 /* Update vectorial force */
671 fix2 = _mm_add_ps(fix2,tx);
672 fiy2 = _mm_add_ps(fiy2,ty);
673 fiz2 = _mm_add_ps(fiz2,tz);
675 fjx1 = _mm_add_ps(fjx1,tx);
676 fjy1 = _mm_add_ps(fjy1,ty);
677 fjz1 = _mm_add_ps(fjz1,tz);
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 r22 = _mm_mul_ps(rsq22,rinv22);
685 /* EWALD ELECTROSTATICS */
687 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
688 ewrt = _mm_mul_ps(r22,ewtabscale);
689 ewitab = _mm_cvttps_epi32(ewrt);
690 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
691 ewitab = _mm_slli_epi32(ewitab,2);
692 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
693 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
694 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
695 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
696 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
697 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
698 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
699 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
700 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 velecsum = _mm_add_ps(velecsum,velec);
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_ps(fscal,dx22);
709 ty = _mm_mul_ps(fscal,dy22);
710 tz = _mm_mul_ps(fscal,dz22);
712 /* Update vectorial force */
713 fix2 = _mm_add_ps(fix2,tx);
714 fiy2 = _mm_add_ps(fiy2,ty);
715 fiz2 = _mm_add_ps(fiz2,tz);
717 fjx2 = _mm_add_ps(fjx2,tx);
718 fjy2 = _mm_add_ps(fjy2,ty);
719 fjz2 = _mm_add_ps(fjz2,tz);
721 fjptrA = f+j_coord_offsetA;
722 fjptrB = f+j_coord_offsetB;
723 fjptrC = f+j_coord_offsetC;
724 fjptrD = f+j_coord_offsetD;
726 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
727 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
729 /* Inner loop uses 403 flops */
735 /* Get j neighbor index, and coordinate index */
736 jnrlistA = jjnr[jidx];
737 jnrlistB = jjnr[jidx+1];
738 jnrlistC = jjnr[jidx+2];
739 jnrlistD = jjnr[jidx+3];
740 /* Sign of each element will be negative for non-real atoms.
741 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
742 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
744 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
745 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
746 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
747 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
748 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
749 j_coord_offsetA = DIM*jnrA;
750 j_coord_offsetB = DIM*jnrB;
751 j_coord_offsetC = DIM*jnrC;
752 j_coord_offsetD = DIM*jnrD;
754 /* load j atom coordinates */
755 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
756 x+j_coord_offsetC,x+j_coord_offsetD,
757 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
759 /* Calculate displacement vector */
760 dx00 = _mm_sub_ps(ix0,jx0);
761 dy00 = _mm_sub_ps(iy0,jy0);
762 dz00 = _mm_sub_ps(iz0,jz0);
763 dx01 = _mm_sub_ps(ix0,jx1);
764 dy01 = _mm_sub_ps(iy0,jy1);
765 dz01 = _mm_sub_ps(iz0,jz1);
766 dx02 = _mm_sub_ps(ix0,jx2);
767 dy02 = _mm_sub_ps(iy0,jy2);
768 dz02 = _mm_sub_ps(iz0,jz2);
769 dx10 = _mm_sub_ps(ix1,jx0);
770 dy10 = _mm_sub_ps(iy1,jy0);
771 dz10 = _mm_sub_ps(iz1,jz0);
772 dx11 = _mm_sub_ps(ix1,jx1);
773 dy11 = _mm_sub_ps(iy1,jy1);
774 dz11 = _mm_sub_ps(iz1,jz1);
775 dx12 = _mm_sub_ps(ix1,jx2);
776 dy12 = _mm_sub_ps(iy1,jy2);
777 dz12 = _mm_sub_ps(iz1,jz2);
778 dx20 = _mm_sub_ps(ix2,jx0);
779 dy20 = _mm_sub_ps(iy2,jy0);
780 dz20 = _mm_sub_ps(iz2,jz0);
781 dx21 = _mm_sub_ps(ix2,jx1);
782 dy21 = _mm_sub_ps(iy2,jy1);
783 dz21 = _mm_sub_ps(iz2,jz1);
784 dx22 = _mm_sub_ps(ix2,jx2);
785 dy22 = _mm_sub_ps(iy2,jy2);
786 dz22 = _mm_sub_ps(iz2,jz2);
788 /* Calculate squared distance and things based on it */
789 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
790 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
791 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
792 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
793 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
794 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
795 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
796 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
797 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
799 rinv00 = gmx_mm_invsqrt_ps(rsq00);
800 rinv01 = gmx_mm_invsqrt_ps(rsq01);
801 rinv02 = gmx_mm_invsqrt_ps(rsq02);
802 rinv10 = gmx_mm_invsqrt_ps(rsq10);
803 rinv11 = gmx_mm_invsqrt_ps(rsq11);
804 rinv12 = gmx_mm_invsqrt_ps(rsq12);
805 rinv20 = gmx_mm_invsqrt_ps(rsq20);
806 rinv21 = gmx_mm_invsqrt_ps(rsq21);
807 rinv22 = gmx_mm_invsqrt_ps(rsq22);
809 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
810 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
811 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
812 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
813 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
814 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
815 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
816 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
817 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
819 fjx0 = _mm_setzero_ps();
820 fjy0 = _mm_setzero_ps();
821 fjz0 = _mm_setzero_ps();
822 fjx1 = _mm_setzero_ps();
823 fjy1 = _mm_setzero_ps();
824 fjz1 = _mm_setzero_ps();
825 fjx2 = _mm_setzero_ps();
826 fjy2 = _mm_setzero_ps();
827 fjz2 = _mm_setzero_ps();
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 r00 = _mm_mul_ps(rsq00,rinv00);
834 r00 = _mm_andnot_ps(dummy_mask,r00);
836 /* Calculate table index by multiplying r with table scale and truncate to integer */
837 rt = _mm_mul_ps(r00,vftabscale);
838 vfitab = _mm_cvttps_epi32(rt);
839 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
840 vfitab = _mm_slli_epi32(vfitab,3);
842 /* EWALD ELECTROSTATICS */
844 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
845 ewrt = _mm_mul_ps(r00,ewtabscale);
846 ewitab = _mm_cvttps_epi32(ewrt);
847 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
848 ewitab = _mm_slli_epi32(ewitab,2);
849 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
850 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
851 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
852 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
853 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
854 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
855 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
856 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
857 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
859 /* CUBIC SPLINE TABLE DISPERSION */
860 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
861 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
862 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
863 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
864 _MM_TRANSPOSE4_PS(Y,F,G,H);
865 Heps = _mm_mul_ps(vfeps,H);
866 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
867 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
868 vvdw6 = _mm_mul_ps(c6_00,VV);
869 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
870 fvdw6 = _mm_mul_ps(c6_00,FF);
872 /* CUBIC SPLINE TABLE REPULSION */
873 vfitab = _mm_add_epi32(vfitab,ifour);
874 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
875 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
876 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
877 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
878 _MM_TRANSPOSE4_PS(Y,F,G,H);
879 Heps = _mm_mul_ps(vfeps,H);
880 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
881 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
882 vvdw12 = _mm_mul_ps(c12_00,VV);
883 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
884 fvdw12 = _mm_mul_ps(c12_00,FF);
885 vvdw = _mm_add_ps(vvdw12,vvdw6);
886 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
888 /* Update potential sum for this i atom from the interaction with this j atom. */
889 velec = _mm_andnot_ps(dummy_mask,velec);
890 velecsum = _mm_add_ps(velecsum,velec);
891 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
892 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
894 fscal = _mm_add_ps(felec,fvdw);
896 fscal = _mm_andnot_ps(dummy_mask,fscal);
898 /* Calculate temporary vectorial force */
899 tx = _mm_mul_ps(fscal,dx00);
900 ty = _mm_mul_ps(fscal,dy00);
901 tz = _mm_mul_ps(fscal,dz00);
903 /* Update vectorial force */
904 fix0 = _mm_add_ps(fix0,tx);
905 fiy0 = _mm_add_ps(fiy0,ty);
906 fiz0 = _mm_add_ps(fiz0,tz);
908 fjx0 = _mm_add_ps(fjx0,tx);
909 fjy0 = _mm_add_ps(fjy0,ty);
910 fjz0 = _mm_add_ps(fjz0,tz);
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
916 r01 = _mm_mul_ps(rsq01,rinv01);
917 r01 = _mm_andnot_ps(dummy_mask,r01);
919 /* EWALD ELECTROSTATICS */
921 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
922 ewrt = _mm_mul_ps(r01,ewtabscale);
923 ewitab = _mm_cvttps_epi32(ewrt);
924 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
925 ewitab = _mm_slli_epi32(ewitab,2);
926 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
927 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
928 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
929 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
930 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
931 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
932 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
933 velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
934 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
936 /* Update potential sum for this i atom from the interaction with this j atom. */
937 velec = _mm_andnot_ps(dummy_mask,velec);
938 velecsum = _mm_add_ps(velecsum,velec);
942 fscal = _mm_andnot_ps(dummy_mask,fscal);
944 /* Calculate temporary vectorial force */
945 tx = _mm_mul_ps(fscal,dx01);
946 ty = _mm_mul_ps(fscal,dy01);
947 tz = _mm_mul_ps(fscal,dz01);
949 /* Update vectorial force */
950 fix0 = _mm_add_ps(fix0,tx);
951 fiy0 = _mm_add_ps(fiy0,ty);
952 fiz0 = _mm_add_ps(fiz0,tz);
954 fjx1 = _mm_add_ps(fjx1,tx);
955 fjy1 = _mm_add_ps(fjy1,ty);
956 fjz1 = _mm_add_ps(fjz1,tz);
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 r02 = _mm_mul_ps(rsq02,rinv02);
963 r02 = _mm_andnot_ps(dummy_mask,r02);
965 /* EWALD ELECTROSTATICS */
967 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
968 ewrt = _mm_mul_ps(r02,ewtabscale);
969 ewitab = _mm_cvttps_epi32(ewrt);
970 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
971 ewitab = _mm_slli_epi32(ewitab,2);
972 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
973 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
974 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
975 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
976 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
977 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
978 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
979 velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
980 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm_andnot_ps(dummy_mask,velec);
984 velecsum = _mm_add_ps(velecsum,velec);
988 fscal = _mm_andnot_ps(dummy_mask,fscal);
990 /* Calculate temporary vectorial force */
991 tx = _mm_mul_ps(fscal,dx02);
992 ty = _mm_mul_ps(fscal,dy02);
993 tz = _mm_mul_ps(fscal,dz02);
995 /* Update vectorial force */
996 fix0 = _mm_add_ps(fix0,tx);
997 fiy0 = _mm_add_ps(fiy0,ty);
998 fiz0 = _mm_add_ps(fiz0,tz);
1000 fjx2 = _mm_add_ps(fjx2,tx);
1001 fjy2 = _mm_add_ps(fjy2,ty);
1002 fjz2 = _mm_add_ps(fjz2,tz);
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 r10 = _mm_mul_ps(rsq10,rinv10);
1009 r10 = _mm_andnot_ps(dummy_mask,r10);
1011 /* EWALD ELECTROSTATICS */
1013 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014 ewrt = _mm_mul_ps(r10,ewtabscale);
1015 ewitab = _mm_cvttps_epi32(ewrt);
1016 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1017 ewitab = _mm_slli_epi32(ewitab,2);
1018 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1019 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1020 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1021 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1022 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1023 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1024 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1025 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1026 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1028 /* Update potential sum for this i atom from the interaction with this j atom. */
1029 velec = _mm_andnot_ps(dummy_mask,velec);
1030 velecsum = _mm_add_ps(velecsum,velec);
1034 fscal = _mm_andnot_ps(dummy_mask,fscal);
1036 /* Calculate temporary vectorial force */
1037 tx = _mm_mul_ps(fscal,dx10);
1038 ty = _mm_mul_ps(fscal,dy10);
1039 tz = _mm_mul_ps(fscal,dz10);
1041 /* Update vectorial force */
1042 fix1 = _mm_add_ps(fix1,tx);
1043 fiy1 = _mm_add_ps(fiy1,ty);
1044 fiz1 = _mm_add_ps(fiz1,tz);
1046 fjx0 = _mm_add_ps(fjx0,tx);
1047 fjy0 = _mm_add_ps(fjy0,ty);
1048 fjz0 = _mm_add_ps(fjz0,tz);
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 r11 = _mm_mul_ps(rsq11,rinv11);
1055 r11 = _mm_andnot_ps(dummy_mask,r11);
1057 /* EWALD ELECTROSTATICS */
1059 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1060 ewrt = _mm_mul_ps(r11,ewtabscale);
1061 ewitab = _mm_cvttps_epi32(ewrt);
1062 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1063 ewitab = _mm_slli_epi32(ewitab,2);
1064 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1065 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1066 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1067 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1068 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1069 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1070 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1071 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
1072 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1074 /* Update potential sum for this i atom from the interaction with this j atom. */
1075 velec = _mm_andnot_ps(dummy_mask,velec);
1076 velecsum = _mm_add_ps(velecsum,velec);
1080 fscal = _mm_andnot_ps(dummy_mask,fscal);
1082 /* Calculate temporary vectorial force */
1083 tx = _mm_mul_ps(fscal,dx11);
1084 ty = _mm_mul_ps(fscal,dy11);
1085 tz = _mm_mul_ps(fscal,dz11);
1087 /* Update vectorial force */
1088 fix1 = _mm_add_ps(fix1,tx);
1089 fiy1 = _mm_add_ps(fiy1,ty);
1090 fiz1 = _mm_add_ps(fiz1,tz);
1092 fjx1 = _mm_add_ps(fjx1,tx);
1093 fjy1 = _mm_add_ps(fjy1,ty);
1094 fjz1 = _mm_add_ps(fjz1,tz);
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 r12 = _mm_mul_ps(rsq12,rinv12);
1101 r12 = _mm_andnot_ps(dummy_mask,r12);
1103 /* EWALD ELECTROSTATICS */
1105 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106 ewrt = _mm_mul_ps(r12,ewtabscale);
1107 ewitab = _mm_cvttps_epi32(ewrt);
1108 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1109 ewitab = _mm_slli_epi32(ewitab,2);
1110 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1111 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1112 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1113 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1114 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1115 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1116 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1117 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1118 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1120 /* Update potential sum for this i atom from the interaction with this j atom. */
1121 velec = _mm_andnot_ps(dummy_mask,velec);
1122 velecsum = _mm_add_ps(velecsum,velec);
1126 fscal = _mm_andnot_ps(dummy_mask,fscal);
1128 /* Calculate temporary vectorial force */
1129 tx = _mm_mul_ps(fscal,dx12);
1130 ty = _mm_mul_ps(fscal,dy12);
1131 tz = _mm_mul_ps(fscal,dz12);
1133 /* Update vectorial force */
1134 fix1 = _mm_add_ps(fix1,tx);
1135 fiy1 = _mm_add_ps(fiy1,ty);
1136 fiz1 = _mm_add_ps(fiz1,tz);
1138 fjx2 = _mm_add_ps(fjx2,tx);
1139 fjy2 = _mm_add_ps(fjy2,ty);
1140 fjz2 = _mm_add_ps(fjz2,tz);
1142 /**************************
1143 * CALCULATE INTERACTIONS *
1144 **************************/
1146 r20 = _mm_mul_ps(rsq20,rinv20);
1147 r20 = _mm_andnot_ps(dummy_mask,r20);
1149 /* EWALD ELECTROSTATICS */
1151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1152 ewrt = _mm_mul_ps(r20,ewtabscale);
1153 ewitab = _mm_cvttps_epi32(ewrt);
1154 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1155 ewitab = _mm_slli_epi32(ewitab,2);
1156 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1157 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1158 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1159 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1160 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1161 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1162 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1163 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1164 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1166 /* Update potential sum for this i atom from the interaction with this j atom. */
1167 velec = _mm_andnot_ps(dummy_mask,velec);
1168 velecsum = _mm_add_ps(velecsum,velec);
1172 fscal = _mm_andnot_ps(dummy_mask,fscal);
1174 /* Calculate temporary vectorial force */
1175 tx = _mm_mul_ps(fscal,dx20);
1176 ty = _mm_mul_ps(fscal,dy20);
1177 tz = _mm_mul_ps(fscal,dz20);
1179 /* Update vectorial force */
1180 fix2 = _mm_add_ps(fix2,tx);
1181 fiy2 = _mm_add_ps(fiy2,ty);
1182 fiz2 = _mm_add_ps(fiz2,tz);
1184 fjx0 = _mm_add_ps(fjx0,tx);
1185 fjy0 = _mm_add_ps(fjy0,ty);
1186 fjz0 = _mm_add_ps(fjz0,tz);
1188 /**************************
1189 * CALCULATE INTERACTIONS *
1190 **************************/
1192 r21 = _mm_mul_ps(rsq21,rinv21);
1193 r21 = _mm_andnot_ps(dummy_mask,r21);
1195 /* EWALD ELECTROSTATICS */
1197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1198 ewrt = _mm_mul_ps(r21,ewtabscale);
1199 ewitab = _mm_cvttps_epi32(ewrt);
1200 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1201 ewitab = _mm_slli_epi32(ewitab,2);
1202 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1203 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1204 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1205 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1206 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1207 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1208 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1209 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1210 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1212 /* Update potential sum for this i atom from the interaction with this j atom. */
1213 velec = _mm_andnot_ps(dummy_mask,velec);
1214 velecsum = _mm_add_ps(velecsum,velec);
1218 fscal = _mm_andnot_ps(dummy_mask,fscal);
1220 /* Calculate temporary vectorial force */
1221 tx = _mm_mul_ps(fscal,dx21);
1222 ty = _mm_mul_ps(fscal,dy21);
1223 tz = _mm_mul_ps(fscal,dz21);
1225 /* Update vectorial force */
1226 fix2 = _mm_add_ps(fix2,tx);
1227 fiy2 = _mm_add_ps(fiy2,ty);
1228 fiz2 = _mm_add_ps(fiz2,tz);
1230 fjx1 = _mm_add_ps(fjx1,tx);
1231 fjy1 = _mm_add_ps(fjy1,ty);
1232 fjz1 = _mm_add_ps(fjz1,tz);
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 r22 = _mm_mul_ps(rsq22,rinv22);
1239 r22 = _mm_andnot_ps(dummy_mask,r22);
1241 /* EWALD ELECTROSTATICS */
1243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244 ewrt = _mm_mul_ps(r22,ewtabscale);
1245 ewitab = _mm_cvttps_epi32(ewrt);
1246 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1247 ewitab = _mm_slli_epi32(ewitab,2);
1248 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1249 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1250 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1251 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1252 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1253 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1254 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1255 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1256 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1258 /* Update potential sum for this i atom from the interaction with this j atom. */
1259 velec = _mm_andnot_ps(dummy_mask,velec);
1260 velecsum = _mm_add_ps(velecsum,velec);
1264 fscal = _mm_andnot_ps(dummy_mask,fscal);
1266 /* Calculate temporary vectorial force */
1267 tx = _mm_mul_ps(fscal,dx22);
1268 ty = _mm_mul_ps(fscal,dy22);
1269 tz = _mm_mul_ps(fscal,dz22);
1271 /* Update vectorial force */
1272 fix2 = _mm_add_ps(fix2,tx);
1273 fiy2 = _mm_add_ps(fiy2,ty);
1274 fiz2 = _mm_add_ps(fiz2,tz);
1276 fjx2 = _mm_add_ps(fjx2,tx);
1277 fjy2 = _mm_add_ps(fjy2,ty);
1278 fjz2 = _mm_add_ps(fjz2,tz);
1280 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1281 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1282 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1283 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1285 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1286 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1288 /* Inner loop uses 412 flops */
1291 /* End of innermost loop */
1293 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1294 f+i_coord_offset,fshift+i_shift_offset);
1297 /* Update potential energies */
1298 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1299 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1301 /* Increment number of inner iterations */
1302 inneriter += j_index_end - j_index_start;
1304 /* Outer loop uses 20 flops */
1307 /* Increment number of outer iterations */
1310 /* Update outer/inner flops */
1312 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*412);
1315 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse4_1_single
1316 * Electrostatics interaction: Ewald
1317 * VdW interaction: CubicSplineTable
1318 * Geometry: Water3-Water3
1319 * Calculate force/pot: Force
1322 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse4_1_single
1323 (t_nblist * gmx_restrict nlist,
1324 rvec * gmx_restrict xx,
1325 rvec * gmx_restrict ff,
1326 t_forcerec * gmx_restrict fr,
1327 t_mdatoms * gmx_restrict mdatoms,
1328 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1329 t_nrnb * gmx_restrict nrnb)
1331 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1332 * just 0 for non-waters.
1333 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1334 * jnr indices corresponding to data put in the four positions in the SIMD register.
1336 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1337 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1338 int jnrA,jnrB,jnrC,jnrD;
1339 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1340 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1341 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1342 real rcutoff_scalar;
1343 real *shiftvec,*fshift,*x,*f;
1344 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1345 real scratch[4*DIM];
1346 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1348 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1350 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1352 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1353 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1354 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1355 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1356 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1357 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1358 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1359 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1360 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1361 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1362 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1363 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1364 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1365 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1366 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1367 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1368 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1371 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1374 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1375 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1377 __m128i ifour = _mm_set1_epi32(4);
1378 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1381 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1383 __m128 dummy_mask,cutoff_mask;
1384 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1385 __m128 one = _mm_set1_ps(1.0);
1386 __m128 two = _mm_set1_ps(2.0);
1392 jindex = nlist->jindex;
1394 shiftidx = nlist->shift;
1396 shiftvec = fr->shift_vec[0];
1397 fshift = fr->fshift[0];
1398 facel = _mm_set1_ps(fr->epsfac);
1399 charge = mdatoms->chargeA;
1400 nvdwtype = fr->ntype;
1401 vdwparam = fr->nbfp;
1402 vdwtype = mdatoms->typeA;
1404 vftab = kernel_data->table_vdw->data;
1405 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1407 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1408 ewtab = fr->ic->tabq_coul_F;
1409 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1410 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1412 /* Setup water-specific parameters */
1413 inr = nlist->iinr[0];
1414 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1415 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1416 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1417 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1419 jq0 = _mm_set1_ps(charge[inr+0]);
1420 jq1 = _mm_set1_ps(charge[inr+1]);
1421 jq2 = _mm_set1_ps(charge[inr+2]);
1422 vdwjidx0A = 2*vdwtype[inr+0];
1423 qq00 = _mm_mul_ps(iq0,jq0);
1424 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1425 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1426 qq01 = _mm_mul_ps(iq0,jq1);
1427 qq02 = _mm_mul_ps(iq0,jq2);
1428 qq10 = _mm_mul_ps(iq1,jq0);
1429 qq11 = _mm_mul_ps(iq1,jq1);
1430 qq12 = _mm_mul_ps(iq1,jq2);
1431 qq20 = _mm_mul_ps(iq2,jq0);
1432 qq21 = _mm_mul_ps(iq2,jq1);
1433 qq22 = _mm_mul_ps(iq2,jq2);
1435 /* Avoid stupid compiler warnings */
1436 jnrA = jnrB = jnrC = jnrD = 0;
1437 j_coord_offsetA = 0;
1438 j_coord_offsetB = 0;
1439 j_coord_offsetC = 0;
1440 j_coord_offsetD = 0;
1445 for(iidx=0;iidx<4*DIM;iidx++)
1447 scratch[iidx] = 0.0;
1450 /* Start outer loop over neighborlists */
1451 for(iidx=0; iidx<nri; iidx++)
1453 /* Load shift vector for this list */
1454 i_shift_offset = DIM*shiftidx[iidx];
1456 /* Load limits for loop over neighbors */
1457 j_index_start = jindex[iidx];
1458 j_index_end = jindex[iidx+1];
1460 /* Get outer coordinate index */
1462 i_coord_offset = DIM*inr;
1464 /* Load i particle coords and add shift vector */
1465 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1466 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1468 fix0 = _mm_setzero_ps();
1469 fiy0 = _mm_setzero_ps();
1470 fiz0 = _mm_setzero_ps();
1471 fix1 = _mm_setzero_ps();
1472 fiy1 = _mm_setzero_ps();
1473 fiz1 = _mm_setzero_ps();
1474 fix2 = _mm_setzero_ps();
1475 fiy2 = _mm_setzero_ps();
1476 fiz2 = _mm_setzero_ps();
1478 /* Start inner kernel loop */
1479 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1482 /* Get j neighbor index, and coordinate index */
1484 jnrB = jjnr[jidx+1];
1485 jnrC = jjnr[jidx+2];
1486 jnrD = jjnr[jidx+3];
1487 j_coord_offsetA = DIM*jnrA;
1488 j_coord_offsetB = DIM*jnrB;
1489 j_coord_offsetC = DIM*jnrC;
1490 j_coord_offsetD = DIM*jnrD;
1492 /* load j atom coordinates */
1493 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1494 x+j_coord_offsetC,x+j_coord_offsetD,
1495 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1497 /* Calculate displacement vector */
1498 dx00 = _mm_sub_ps(ix0,jx0);
1499 dy00 = _mm_sub_ps(iy0,jy0);
1500 dz00 = _mm_sub_ps(iz0,jz0);
1501 dx01 = _mm_sub_ps(ix0,jx1);
1502 dy01 = _mm_sub_ps(iy0,jy1);
1503 dz01 = _mm_sub_ps(iz0,jz1);
1504 dx02 = _mm_sub_ps(ix0,jx2);
1505 dy02 = _mm_sub_ps(iy0,jy2);
1506 dz02 = _mm_sub_ps(iz0,jz2);
1507 dx10 = _mm_sub_ps(ix1,jx0);
1508 dy10 = _mm_sub_ps(iy1,jy0);
1509 dz10 = _mm_sub_ps(iz1,jz0);
1510 dx11 = _mm_sub_ps(ix1,jx1);
1511 dy11 = _mm_sub_ps(iy1,jy1);
1512 dz11 = _mm_sub_ps(iz1,jz1);
1513 dx12 = _mm_sub_ps(ix1,jx2);
1514 dy12 = _mm_sub_ps(iy1,jy2);
1515 dz12 = _mm_sub_ps(iz1,jz2);
1516 dx20 = _mm_sub_ps(ix2,jx0);
1517 dy20 = _mm_sub_ps(iy2,jy0);
1518 dz20 = _mm_sub_ps(iz2,jz0);
1519 dx21 = _mm_sub_ps(ix2,jx1);
1520 dy21 = _mm_sub_ps(iy2,jy1);
1521 dz21 = _mm_sub_ps(iz2,jz1);
1522 dx22 = _mm_sub_ps(ix2,jx2);
1523 dy22 = _mm_sub_ps(iy2,jy2);
1524 dz22 = _mm_sub_ps(iz2,jz2);
1526 /* Calculate squared distance and things based on it */
1527 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1528 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1529 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1530 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1531 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1532 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1533 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1534 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1535 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1537 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1538 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1539 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1540 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1541 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1542 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1543 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1544 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1545 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1547 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1548 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1549 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1550 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1551 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1552 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1553 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1554 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1555 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1557 fjx0 = _mm_setzero_ps();
1558 fjy0 = _mm_setzero_ps();
1559 fjz0 = _mm_setzero_ps();
1560 fjx1 = _mm_setzero_ps();
1561 fjy1 = _mm_setzero_ps();
1562 fjz1 = _mm_setzero_ps();
1563 fjx2 = _mm_setzero_ps();
1564 fjy2 = _mm_setzero_ps();
1565 fjz2 = _mm_setzero_ps();
1567 /**************************
1568 * CALCULATE INTERACTIONS *
1569 **************************/
1571 r00 = _mm_mul_ps(rsq00,rinv00);
1573 /* Calculate table index by multiplying r with table scale and truncate to integer */
1574 rt = _mm_mul_ps(r00,vftabscale);
1575 vfitab = _mm_cvttps_epi32(rt);
1576 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1577 vfitab = _mm_slli_epi32(vfitab,3);
1579 /* EWALD ELECTROSTATICS */
1581 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1582 ewrt = _mm_mul_ps(r00,ewtabscale);
1583 ewitab = _mm_cvttps_epi32(ewrt);
1584 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1585 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1586 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1588 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1589 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1591 /* CUBIC SPLINE TABLE DISPERSION */
1592 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1593 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1594 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1595 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1596 _MM_TRANSPOSE4_PS(Y,F,G,H);
1597 Heps = _mm_mul_ps(vfeps,H);
1598 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1599 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1600 fvdw6 = _mm_mul_ps(c6_00,FF);
1602 /* CUBIC SPLINE TABLE REPULSION */
1603 vfitab = _mm_add_epi32(vfitab,ifour);
1604 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1605 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1606 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1607 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1608 _MM_TRANSPOSE4_PS(Y,F,G,H);
1609 Heps = _mm_mul_ps(vfeps,H);
1610 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1611 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1612 fvdw12 = _mm_mul_ps(c12_00,FF);
1613 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1615 fscal = _mm_add_ps(felec,fvdw);
1617 /* Calculate temporary vectorial force */
1618 tx = _mm_mul_ps(fscal,dx00);
1619 ty = _mm_mul_ps(fscal,dy00);
1620 tz = _mm_mul_ps(fscal,dz00);
1622 /* Update vectorial force */
1623 fix0 = _mm_add_ps(fix0,tx);
1624 fiy0 = _mm_add_ps(fiy0,ty);
1625 fiz0 = _mm_add_ps(fiz0,tz);
1627 fjx0 = _mm_add_ps(fjx0,tx);
1628 fjy0 = _mm_add_ps(fjy0,ty);
1629 fjz0 = _mm_add_ps(fjz0,tz);
1631 /**************************
1632 * CALCULATE INTERACTIONS *
1633 **************************/
1635 r01 = _mm_mul_ps(rsq01,rinv01);
1637 /* EWALD ELECTROSTATICS */
1639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1640 ewrt = _mm_mul_ps(r01,ewtabscale);
1641 ewitab = _mm_cvttps_epi32(ewrt);
1642 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1643 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1644 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1646 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1647 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1651 /* Calculate temporary vectorial force */
1652 tx = _mm_mul_ps(fscal,dx01);
1653 ty = _mm_mul_ps(fscal,dy01);
1654 tz = _mm_mul_ps(fscal,dz01);
1656 /* Update vectorial force */
1657 fix0 = _mm_add_ps(fix0,tx);
1658 fiy0 = _mm_add_ps(fiy0,ty);
1659 fiz0 = _mm_add_ps(fiz0,tz);
1661 fjx1 = _mm_add_ps(fjx1,tx);
1662 fjy1 = _mm_add_ps(fjy1,ty);
1663 fjz1 = _mm_add_ps(fjz1,tz);
1665 /**************************
1666 * CALCULATE INTERACTIONS *
1667 **************************/
1669 r02 = _mm_mul_ps(rsq02,rinv02);
1671 /* EWALD ELECTROSTATICS */
1673 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1674 ewrt = _mm_mul_ps(r02,ewtabscale);
1675 ewitab = _mm_cvttps_epi32(ewrt);
1676 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1677 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1678 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1680 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1681 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1685 /* Calculate temporary vectorial force */
1686 tx = _mm_mul_ps(fscal,dx02);
1687 ty = _mm_mul_ps(fscal,dy02);
1688 tz = _mm_mul_ps(fscal,dz02);
1690 /* Update vectorial force */
1691 fix0 = _mm_add_ps(fix0,tx);
1692 fiy0 = _mm_add_ps(fiy0,ty);
1693 fiz0 = _mm_add_ps(fiz0,tz);
1695 fjx2 = _mm_add_ps(fjx2,tx);
1696 fjy2 = _mm_add_ps(fjy2,ty);
1697 fjz2 = _mm_add_ps(fjz2,tz);
1699 /**************************
1700 * CALCULATE INTERACTIONS *
1701 **************************/
1703 r10 = _mm_mul_ps(rsq10,rinv10);
1705 /* EWALD ELECTROSTATICS */
1707 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1708 ewrt = _mm_mul_ps(r10,ewtabscale);
1709 ewitab = _mm_cvttps_epi32(ewrt);
1710 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1711 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1712 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1714 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1715 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1719 /* Calculate temporary vectorial force */
1720 tx = _mm_mul_ps(fscal,dx10);
1721 ty = _mm_mul_ps(fscal,dy10);
1722 tz = _mm_mul_ps(fscal,dz10);
1724 /* Update vectorial force */
1725 fix1 = _mm_add_ps(fix1,tx);
1726 fiy1 = _mm_add_ps(fiy1,ty);
1727 fiz1 = _mm_add_ps(fiz1,tz);
1729 fjx0 = _mm_add_ps(fjx0,tx);
1730 fjy0 = _mm_add_ps(fjy0,ty);
1731 fjz0 = _mm_add_ps(fjz0,tz);
1733 /**************************
1734 * CALCULATE INTERACTIONS *
1735 **************************/
1737 r11 = _mm_mul_ps(rsq11,rinv11);
1739 /* EWALD ELECTROSTATICS */
1741 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1742 ewrt = _mm_mul_ps(r11,ewtabscale);
1743 ewitab = _mm_cvttps_epi32(ewrt);
1744 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1745 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1746 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1748 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1749 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1753 /* Calculate temporary vectorial force */
1754 tx = _mm_mul_ps(fscal,dx11);
1755 ty = _mm_mul_ps(fscal,dy11);
1756 tz = _mm_mul_ps(fscal,dz11);
1758 /* Update vectorial force */
1759 fix1 = _mm_add_ps(fix1,tx);
1760 fiy1 = _mm_add_ps(fiy1,ty);
1761 fiz1 = _mm_add_ps(fiz1,tz);
1763 fjx1 = _mm_add_ps(fjx1,tx);
1764 fjy1 = _mm_add_ps(fjy1,ty);
1765 fjz1 = _mm_add_ps(fjz1,tz);
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1771 r12 = _mm_mul_ps(rsq12,rinv12);
1773 /* EWALD ELECTROSTATICS */
1775 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1776 ewrt = _mm_mul_ps(r12,ewtabscale);
1777 ewitab = _mm_cvttps_epi32(ewrt);
1778 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1779 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1780 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1782 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1783 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1787 /* Calculate temporary vectorial force */
1788 tx = _mm_mul_ps(fscal,dx12);
1789 ty = _mm_mul_ps(fscal,dy12);
1790 tz = _mm_mul_ps(fscal,dz12);
1792 /* Update vectorial force */
1793 fix1 = _mm_add_ps(fix1,tx);
1794 fiy1 = _mm_add_ps(fiy1,ty);
1795 fiz1 = _mm_add_ps(fiz1,tz);
1797 fjx2 = _mm_add_ps(fjx2,tx);
1798 fjy2 = _mm_add_ps(fjy2,ty);
1799 fjz2 = _mm_add_ps(fjz2,tz);
1801 /**************************
1802 * CALCULATE INTERACTIONS *
1803 **************************/
1805 r20 = _mm_mul_ps(rsq20,rinv20);
1807 /* EWALD ELECTROSTATICS */
1809 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1810 ewrt = _mm_mul_ps(r20,ewtabscale);
1811 ewitab = _mm_cvttps_epi32(ewrt);
1812 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1813 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1814 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1816 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1817 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1821 /* Calculate temporary vectorial force */
1822 tx = _mm_mul_ps(fscal,dx20);
1823 ty = _mm_mul_ps(fscal,dy20);
1824 tz = _mm_mul_ps(fscal,dz20);
1826 /* Update vectorial force */
1827 fix2 = _mm_add_ps(fix2,tx);
1828 fiy2 = _mm_add_ps(fiy2,ty);
1829 fiz2 = _mm_add_ps(fiz2,tz);
1831 fjx0 = _mm_add_ps(fjx0,tx);
1832 fjy0 = _mm_add_ps(fjy0,ty);
1833 fjz0 = _mm_add_ps(fjz0,tz);
1835 /**************************
1836 * CALCULATE INTERACTIONS *
1837 **************************/
1839 r21 = _mm_mul_ps(rsq21,rinv21);
1841 /* EWALD ELECTROSTATICS */
1843 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1844 ewrt = _mm_mul_ps(r21,ewtabscale);
1845 ewitab = _mm_cvttps_epi32(ewrt);
1846 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1847 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1848 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1850 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1851 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1855 /* Calculate temporary vectorial force */
1856 tx = _mm_mul_ps(fscal,dx21);
1857 ty = _mm_mul_ps(fscal,dy21);
1858 tz = _mm_mul_ps(fscal,dz21);
1860 /* Update vectorial force */
1861 fix2 = _mm_add_ps(fix2,tx);
1862 fiy2 = _mm_add_ps(fiy2,ty);
1863 fiz2 = _mm_add_ps(fiz2,tz);
1865 fjx1 = _mm_add_ps(fjx1,tx);
1866 fjy1 = _mm_add_ps(fjy1,ty);
1867 fjz1 = _mm_add_ps(fjz1,tz);
1869 /**************************
1870 * CALCULATE INTERACTIONS *
1871 **************************/
1873 r22 = _mm_mul_ps(rsq22,rinv22);
1875 /* EWALD ELECTROSTATICS */
1877 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1878 ewrt = _mm_mul_ps(r22,ewtabscale);
1879 ewitab = _mm_cvttps_epi32(ewrt);
1880 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1881 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1882 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1884 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1885 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1889 /* Calculate temporary vectorial force */
1890 tx = _mm_mul_ps(fscal,dx22);
1891 ty = _mm_mul_ps(fscal,dy22);
1892 tz = _mm_mul_ps(fscal,dz22);
1894 /* Update vectorial force */
1895 fix2 = _mm_add_ps(fix2,tx);
1896 fiy2 = _mm_add_ps(fiy2,ty);
1897 fiz2 = _mm_add_ps(fiz2,tz);
1899 fjx2 = _mm_add_ps(fjx2,tx);
1900 fjy2 = _mm_add_ps(fjy2,ty);
1901 fjz2 = _mm_add_ps(fjz2,tz);
1903 fjptrA = f+j_coord_offsetA;
1904 fjptrB = f+j_coord_offsetB;
1905 fjptrC = f+j_coord_offsetC;
1906 fjptrD = f+j_coord_offsetD;
1908 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1909 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1911 /* Inner loop uses 350 flops */
1914 if(jidx<j_index_end)
1917 /* Get j neighbor index, and coordinate index */
1918 jnrlistA = jjnr[jidx];
1919 jnrlistB = jjnr[jidx+1];
1920 jnrlistC = jjnr[jidx+2];
1921 jnrlistD = jjnr[jidx+3];
1922 /* Sign of each element will be negative for non-real atoms.
1923 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1924 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1926 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1927 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1928 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1929 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1930 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1931 j_coord_offsetA = DIM*jnrA;
1932 j_coord_offsetB = DIM*jnrB;
1933 j_coord_offsetC = DIM*jnrC;
1934 j_coord_offsetD = DIM*jnrD;
1936 /* load j atom coordinates */
1937 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1938 x+j_coord_offsetC,x+j_coord_offsetD,
1939 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1941 /* Calculate displacement vector */
1942 dx00 = _mm_sub_ps(ix0,jx0);
1943 dy00 = _mm_sub_ps(iy0,jy0);
1944 dz00 = _mm_sub_ps(iz0,jz0);
1945 dx01 = _mm_sub_ps(ix0,jx1);
1946 dy01 = _mm_sub_ps(iy0,jy1);
1947 dz01 = _mm_sub_ps(iz0,jz1);
1948 dx02 = _mm_sub_ps(ix0,jx2);
1949 dy02 = _mm_sub_ps(iy0,jy2);
1950 dz02 = _mm_sub_ps(iz0,jz2);
1951 dx10 = _mm_sub_ps(ix1,jx0);
1952 dy10 = _mm_sub_ps(iy1,jy0);
1953 dz10 = _mm_sub_ps(iz1,jz0);
1954 dx11 = _mm_sub_ps(ix1,jx1);
1955 dy11 = _mm_sub_ps(iy1,jy1);
1956 dz11 = _mm_sub_ps(iz1,jz1);
1957 dx12 = _mm_sub_ps(ix1,jx2);
1958 dy12 = _mm_sub_ps(iy1,jy2);
1959 dz12 = _mm_sub_ps(iz1,jz2);
1960 dx20 = _mm_sub_ps(ix2,jx0);
1961 dy20 = _mm_sub_ps(iy2,jy0);
1962 dz20 = _mm_sub_ps(iz2,jz0);
1963 dx21 = _mm_sub_ps(ix2,jx1);
1964 dy21 = _mm_sub_ps(iy2,jy1);
1965 dz21 = _mm_sub_ps(iz2,jz1);
1966 dx22 = _mm_sub_ps(ix2,jx2);
1967 dy22 = _mm_sub_ps(iy2,jy2);
1968 dz22 = _mm_sub_ps(iz2,jz2);
1970 /* Calculate squared distance and things based on it */
1971 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1972 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1973 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1974 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1975 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1976 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1977 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1978 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1979 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1981 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1982 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1983 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1984 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1985 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1986 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1987 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1988 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1989 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1991 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1992 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1993 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1994 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1995 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1996 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1997 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1998 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1999 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2001 fjx0 = _mm_setzero_ps();
2002 fjy0 = _mm_setzero_ps();
2003 fjz0 = _mm_setzero_ps();
2004 fjx1 = _mm_setzero_ps();
2005 fjy1 = _mm_setzero_ps();
2006 fjz1 = _mm_setzero_ps();
2007 fjx2 = _mm_setzero_ps();
2008 fjy2 = _mm_setzero_ps();
2009 fjz2 = _mm_setzero_ps();
2011 /**************************
2012 * CALCULATE INTERACTIONS *
2013 **************************/
2015 r00 = _mm_mul_ps(rsq00,rinv00);
2016 r00 = _mm_andnot_ps(dummy_mask,r00);
2018 /* Calculate table index by multiplying r with table scale and truncate to integer */
2019 rt = _mm_mul_ps(r00,vftabscale);
2020 vfitab = _mm_cvttps_epi32(rt);
2021 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2022 vfitab = _mm_slli_epi32(vfitab,3);
2024 /* EWALD ELECTROSTATICS */
2026 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2027 ewrt = _mm_mul_ps(r00,ewtabscale);
2028 ewitab = _mm_cvttps_epi32(ewrt);
2029 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2030 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2031 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2033 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2034 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
2036 /* CUBIC SPLINE TABLE DISPERSION */
2037 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2038 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2039 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2040 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2041 _MM_TRANSPOSE4_PS(Y,F,G,H);
2042 Heps = _mm_mul_ps(vfeps,H);
2043 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2044 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2045 fvdw6 = _mm_mul_ps(c6_00,FF);
2047 /* CUBIC SPLINE TABLE REPULSION */
2048 vfitab = _mm_add_epi32(vfitab,ifour);
2049 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2050 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2051 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2052 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2053 _MM_TRANSPOSE4_PS(Y,F,G,H);
2054 Heps = _mm_mul_ps(vfeps,H);
2055 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2056 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2057 fvdw12 = _mm_mul_ps(c12_00,FF);
2058 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2060 fscal = _mm_add_ps(felec,fvdw);
2062 fscal = _mm_andnot_ps(dummy_mask,fscal);
2064 /* Calculate temporary vectorial force */
2065 tx = _mm_mul_ps(fscal,dx00);
2066 ty = _mm_mul_ps(fscal,dy00);
2067 tz = _mm_mul_ps(fscal,dz00);
2069 /* Update vectorial force */
2070 fix0 = _mm_add_ps(fix0,tx);
2071 fiy0 = _mm_add_ps(fiy0,ty);
2072 fiz0 = _mm_add_ps(fiz0,tz);
2074 fjx0 = _mm_add_ps(fjx0,tx);
2075 fjy0 = _mm_add_ps(fjy0,ty);
2076 fjz0 = _mm_add_ps(fjz0,tz);
2078 /**************************
2079 * CALCULATE INTERACTIONS *
2080 **************************/
2082 r01 = _mm_mul_ps(rsq01,rinv01);
2083 r01 = _mm_andnot_ps(dummy_mask,r01);
2085 /* EWALD ELECTROSTATICS */
2087 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2088 ewrt = _mm_mul_ps(r01,ewtabscale);
2089 ewitab = _mm_cvttps_epi32(ewrt);
2090 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2091 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2092 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2094 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2095 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
2099 fscal = _mm_andnot_ps(dummy_mask,fscal);
2101 /* Calculate temporary vectorial force */
2102 tx = _mm_mul_ps(fscal,dx01);
2103 ty = _mm_mul_ps(fscal,dy01);
2104 tz = _mm_mul_ps(fscal,dz01);
2106 /* Update vectorial force */
2107 fix0 = _mm_add_ps(fix0,tx);
2108 fiy0 = _mm_add_ps(fiy0,ty);
2109 fiz0 = _mm_add_ps(fiz0,tz);
2111 fjx1 = _mm_add_ps(fjx1,tx);
2112 fjy1 = _mm_add_ps(fjy1,ty);
2113 fjz1 = _mm_add_ps(fjz1,tz);
2115 /**************************
2116 * CALCULATE INTERACTIONS *
2117 **************************/
2119 r02 = _mm_mul_ps(rsq02,rinv02);
2120 r02 = _mm_andnot_ps(dummy_mask,r02);
2122 /* EWALD ELECTROSTATICS */
2124 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2125 ewrt = _mm_mul_ps(r02,ewtabscale);
2126 ewitab = _mm_cvttps_epi32(ewrt);
2127 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2128 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2129 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2131 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2132 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2136 fscal = _mm_andnot_ps(dummy_mask,fscal);
2138 /* Calculate temporary vectorial force */
2139 tx = _mm_mul_ps(fscal,dx02);
2140 ty = _mm_mul_ps(fscal,dy02);
2141 tz = _mm_mul_ps(fscal,dz02);
2143 /* Update vectorial force */
2144 fix0 = _mm_add_ps(fix0,tx);
2145 fiy0 = _mm_add_ps(fiy0,ty);
2146 fiz0 = _mm_add_ps(fiz0,tz);
2148 fjx2 = _mm_add_ps(fjx2,tx);
2149 fjy2 = _mm_add_ps(fjy2,ty);
2150 fjz2 = _mm_add_ps(fjz2,tz);
2152 /**************************
2153 * CALCULATE INTERACTIONS *
2154 **************************/
2156 r10 = _mm_mul_ps(rsq10,rinv10);
2157 r10 = _mm_andnot_ps(dummy_mask,r10);
2159 /* EWALD ELECTROSTATICS */
2161 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2162 ewrt = _mm_mul_ps(r10,ewtabscale);
2163 ewitab = _mm_cvttps_epi32(ewrt);
2164 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2165 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2166 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2168 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2169 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2173 fscal = _mm_andnot_ps(dummy_mask,fscal);
2175 /* Calculate temporary vectorial force */
2176 tx = _mm_mul_ps(fscal,dx10);
2177 ty = _mm_mul_ps(fscal,dy10);
2178 tz = _mm_mul_ps(fscal,dz10);
2180 /* Update vectorial force */
2181 fix1 = _mm_add_ps(fix1,tx);
2182 fiy1 = _mm_add_ps(fiy1,ty);
2183 fiz1 = _mm_add_ps(fiz1,tz);
2185 fjx0 = _mm_add_ps(fjx0,tx);
2186 fjy0 = _mm_add_ps(fjy0,ty);
2187 fjz0 = _mm_add_ps(fjz0,tz);
2189 /**************************
2190 * CALCULATE INTERACTIONS *
2191 **************************/
2193 r11 = _mm_mul_ps(rsq11,rinv11);
2194 r11 = _mm_andnot_ps(dummy_mask,r11);
2196 /* EWALD ELECTROSTATICS */
2198 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2199 ewrt = _mm_mul_ps(r11,ewtabscale);
2200 ewitab = _mm_cvttps_epi32(ewrt);
2201 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2202 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2203 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2205 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2206 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2210 fscal = _mm_andnot_ps(dummy_mask,fscal);
2212 /* Calculate temporary vectorial force */
2213 tx = _mm_mul_ps(fscal,dx11);
2214 ty = _mm_mul_ps(fscal,dy11);
2215 tz = _mm_mul_ps(fscal,dz11);
2217 /* Update vectorial force */
2218 fix1 = _mm_add_ps(fix1,tx);
2219 fiy1 = _mm_add_ps(fiy1,ty);
2220 fiz1 = _mm_add_ps(fiz1,tz);
2222 fjx1 = _mm_add_ps(fjx1,tx);
2223 fjy1 = _mm_add_ps(fjy1,ty);
2224 fjz1 = _mm_add_ps(fjz1,tz);
2226 /**************************
2227 * CALCULATE INTERACTIONS *
2228 **************************/
2230 r12 = _mm_mul_ps(rsq12,rinv12);
2231 r12 = _mm_andnot_ps(dummy_mask,r12);
2233 /* EWALD ELECTROSTATICS */
2235 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2236 ewrt = _mm_mul_ps(r12,ewtabscale);
2237 ewitab = _mm_cvttps_epi32(ewrt);
2238 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2239 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2240 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2242 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2243 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2247 fscal = _mm_andnot_ps(dummy_mask,fscal);
2249 /* Calculate temporary vectorial force */
2250 tx = _mm_mul_ps(fscal,dx12);
2251 ty = _mm_mul_ps(fscal,dy12);
2252 tz = _mm_mul_ps(fscal,dz12);
2254 /* Update vectorial force */
2255 fix1 = _mm_add_ps(fix1,tx);
2256 fiy1 = _mm_add_ps(fiy1,ty);
2257 fiz1 = _mm_add_ps(fiz1,tz);
2259 fjx2 = _mm_add_ps(fjx2,tx);
2260 fjy2 = _mm_add_ps(fjy2,ty);
2261 fjz2 = _mm_add_ps(fjz2,tz);
2263 /**************************
2264 * CALCULATE INTERACTIONS *
2265 **************************/
2267 r20 = _mm_mul_ps(rsq20,rinv20);
2268 r20 = _mm_andnot_ps(dummy_mask,r20);
2270 /* EWALD ELECTROSTATICS */
2272 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2273 ewrt = _mm_mul_ps(r20,ewtabscale);
2274 ewitab = _mm_cvttps_epi32(ewrt);
2275 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2276 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2277 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2279 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2280 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2284 fscal = _mm_andnot_ps(dummy_mask,fscal);
2286 /* Calculate temporary vectorial force */
2287 tx = _mm_mul_ps(fscal,dx20);
2288 ty = _mm_mul_ps(fscal,dy20);
2289 tz = _mm_mul_ps(fscal,dz20);
2291 /* Update vectorial force */
2292 fix2 = _mm_add_ps(fix2,tx);
2293 fiy2 = _mm_add_ps(fiy2,ty);
2294 fiz2 = _mm_add_ps(fiz2,tz);
2296 fjx0 = _mm_add_ps(fjx0,tx);
2297 fjy0 = _mm_add_ps(fjy0,ty);
2298 fjz0 = _mm_add_ps(fjz0,tz);
2300 /**************************
2301 * CALCULATE INTERACTIONS *
2302 **************************/
2304 r21 = _mm_mul_ps(rsq21,rinv21);
2305 r21 = _mm_andnot_ps(dummy_mask,r21);
2307 /* EWALD ELECTROSTATICS */
2309 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2310 ewrt = _mm_mul_ps(r21,ewtabscale);
2311 ewitab = _mm_cvttps_epi32(ewrt);
2312 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2313 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2314 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2316 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2317 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2321 fscal = _mm_andnot_ps(dummy_mask,fscal);
2323 /* Calculate temporary vectorial force */
2324 tx = _mm_mul_ps(fscal,dx21);
2325 ty = _mm_mul_ps(fscal,dy21);
2326 tz = _mm_mul_ps(fscal,dz21);
2328 /* Update vectorial force */
2329 fix2 = _mm_add_ps(fix2,tx);
2330 fiy2 = _mm_add_ps(fiy2,ty);
2331 fiz2 = _mm_add_ps(fiz2,tz);
2333 fjx1 = _mm_add_ps(fjx1,tx);
2334 fjy1 = _mm_add_ps(fjy1,ty);
2335 fjz1 = _mm_add_ps(fjz1,tz);
2337 /**************************
2338 * CALCULATE INTERACTIONS *
2339 **************************/
2341 r22 = _mm_mul_ps(rsq22,rinv22);
2342 r22 = _mm_andnot_ps(dummy_mask,r22);
2344 /* EWALD ELECTROSTATICS */
2346 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2347 ewrt = _mm_mul_ps(r22,ewtabscale);
2348 ewitab = _mm_cvttps_epi32(ewrt);
2349 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2350 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2351 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2353 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2354 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2358 fscal = _mm_andnot_ps(dummy_mask,fscal);
2360 /* Calculate temporary vectorial force */
2361 tx = _mm_mul_ps(fscal,dx22);
2362 ty = _mm_mul_ps(fscal,dy22);
2363 tz = _mm_mul_ps(fscal,dz22);
2365 /* Update vectorial force */
2366 fix2 = _mm_add_ps(fix2,tx);
2367 fiy2 = _mm_add_ps(fiy2,ty);
2368 fiz2 = _mm_add_ps(fiz2,tz);
2370 fjx2 = _mm_add_ps(fjx2,tx);
2371 fjy2 = _mm_add_ps(fjy2,ty);
2372 fjz2 = _mm_add_ps(fjz2,tz);
2374 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2375 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2376 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2377 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2379 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2380 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2382 /* Inner loop uses 359 flops */
2385 /* End of innermost loop */
2387 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2388 f+i_coord_offset,fshift+i_shift_offset);
2390 /* Increment number of inner iterations */
2391 inneriter += j_index_end - j_index_start;
2393 /* Outer loop uses 18 flops */
2396 /* Increment number of outer iterations */
2399 /* Update outer/inner flops */
2401 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*359);