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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_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse4_1_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_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;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
118 __m128i ifour = _mm_set1_epi32(4);
119 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
121 __m128 dummy_mask,cutoff_mask;
122 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
123 __m128 one = _mm_set1_ps(1.0);
124 __m128 two = _mm_set1_ps(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm_set1_ps(fr->epsfac);
137 charge = mdatoms->chargeA;
138 nvdwtype = fr->ntype;
140 vdwtype = mdatoms->typeA;
142 vftab = kernel_data->table_elec_vdw->data;
143 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
148 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
149 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 jq1 = _mm_set1_ps(charge[inr+1]);
153 jq2 = _mm_set1_ps(charge[inr+2]);
154 jq3 = _mm_set1_ps(charge[inr+3]);
155 vdwjidx0A = 2*vdwtype[inr+0];
156 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
157 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
158 qq11 = _mm_mul_ps(iq1,jq1);
159 qq12 = _mm_mul_ps(iq1,jq2);
160 qq13 = _mm_mul_ps(iq1,jq3);
161 qq21 = _mm_mul_ps(iq2,jq1);
162 qq22 = _mm_mul_ps(iq2,jq2);
163 qq23 = _mm_mul_ps(iq2,jq3);
164 qq31 = _mm_mul_ps(iq3,jq1);
165 qq32 = _mm_mul_ps(iq3,jq2);
166 qq33 = _mm_mul_ps(iq3,jq3);
168 /* Avoid stupid compiler warnings */
169 jnrA = jnrB = jnrC = jnrD = 0;
178 for(iidx=0;iidx<4*DIM;iidx++)
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
201 fix0 = _mm_setzero_ps();
202 fiy0 = _mm_setzero_ps();
203 fiz0 = _mm_setzero_ps();
204 fix1 = _mm_setzero_ps();
205 fiy1 = _mm_setzero_ps();
206 fiz1 = _mm_setzero_ps();
207 fix2 = _mm_setzero_ps();
208 fiy2 = _mm_setzero_ps();
209 fiz2 = _mm_setzero_ps();
210 fix3 = _mm_setzero_ps();
211 fiy3 = _mm_setzero_ps();
212 fiz3 = _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_4rvec_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,
236 &jy2,&jz2,&jx3,&jy3,&jz3);
238 /* Calculate displacement vector */
239 dx00 = _mm_sub_ps(ix0,jx0);
240 dy00 = _mm_sub_ps(iy0,jy0);
241 dz00 = _mm_sub_ps(iz0,jz0);
242 dx11 = _mm_sub_ps(ix1,jx1);
243 dy11 = _mm_sub_ps(iy1,jy1);
244 dz11 = _mm_sub_ps(iz1,jz1);
245 dx12 = _mm_sub_ps(ix1,jx2);
246 dy12 = _mm_sub_ps(iy1,jy2);
247 dz12 = _mm_sub_ps(iz1,jz2);
248 dx13 = _mm_sub_ps(ix1,jx3);
249 dy13 = _mm_sub_ps(iy1,jy3);
250 dz13 = _mm_sub_ps(iz1,jz3);
251 dx21 = _mm_sub_ps(ix2,jx1);
252 dy21 = _mm_sub_ps(iy2,jy1);
253 dz21 = _mm_sub_ps(iz2,jz1);
254 dx22 = _mm_sub_ps(ix2,jx2);
255 dy22 = _mm_sub_ps(iy2,jy2);
256 dz22 = _mm_sub_ps(iz2,jz2);
257 dx23 = _mm_sub_ps(ix2,jx3);
258 dy23 = _mm_sub_ps(iy2,jy3);
259 dz23 = _mm_sub_ps(iz2,jz3);
260 dx31 = _mm_sub_ps(ix3,jx1);
261 dy31 = _mm_sub_ps(iy3,jy1);
262 dz31 = _mm_sub_ps(iz3,jz1);
263 dx32 = _mm_sub_ps(ix3,jx2);
264 dy32 = _mm_sub_ps(iy3,jy2);
265 dz32 = _mm_sub_ps(iz3,jz2);
266 dx33 = _mm_sub_ps(ix3,jx3);
267 dy33 = _mm_sub_ps(iy3,jy3);
268 dz33 = _mm_sub_ps(iz3,jz3);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
272 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
273 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
274 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
275 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
276 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
277 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
278 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
279 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
280 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
282 rinv00 = gmx_mm_invsqrt_ps(rsq00);
283 rinv11 = gmx_mm_invsqrt_ps(rsq11);
284 rinv12 = gmx_mm_invsqrt_ps(rsq12);
285 rinv13 = gmx_mm_invsqrt_ps(rsq13);
286 rinv21 = gmx_mm_invsqrt_ps(rsq21);
287 rinv22 = gmx_mm_invsqrt_ps(rsq22);
288 rinv23 = gmx_mm_invsqrt_ps(rsq23);
289 rinv31 = gmx_mm_invsqrt_ps(rsq31);
290 rinv32 = gmx_mm_invsqrt_ps(rsq32);
291 rinv33 = gmx_mm_invsqrt_ps(rsq33);
293 fjx0 = _mm_setzero_ps();
294 fjy0 = _mm_setzero_ps();
295 fjz0 = _mm_setzero_ps();
296 fjx1 = _mm_setzero_ps();
297 fjy1 = _mm_setzero_ps();
298 fjz1 = _mm_setzero_ps();
299 fjx2 = _mm_setzero_ps();
300 fjy2 = _mm_setzero_ps();
301 fjz2 = _mm_setzero_ps();
302 fjx3 = _mm_setzero_ps();
303 fjy3 = _mm_setzero_ps();
304 fjz3 = _mm_setzero_ps();
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 r00 = _mm_mul_ps(rsq00,rinv00);
312 /* Calculate table index by multiplying r with table scale and truncate to integer */
313 rt = _mm_mul_ps(r00,vftabscale);
314 vfitab = _mm_cvttps_epi32(rt);
315 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
316 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
318 /* CUBIC SPLINE TABLE DISPERSION */
319 vfitab = _mm_add_epi32(vfitab,ifour);
320 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
321 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
322 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
323 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
324 _MM_TRANSPOSE4_PS(Y,F,G,H);
325 Heps = _mm_mul_ps(vfeps,H);
326 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
327 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
328 vvdw6 = _mm_mul_ps(c6_00,VV);
329 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
330 fvdw6 = _mm_mul_ps(c6_00,FF);
332 /* CUBIC SPLINE TABLE REPULSION */
333 vfitab = _mm_add_epi32(vfitab,ifour);
334 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
335 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
336 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
337 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
338 _MM_TRANSPOSE4_PS(Y,F,G,H);
339 Heps = _mm_mul_ps(vfeps,H);
340 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
341 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
342 vvdw12 = _mm_mul_ps(c12_00,VV);
343 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
344 fvdw12 = _mm_mul_ps(c12_00,FF);
345 vvdw = _mm_add_ps(vvdw12,vvdw6);
346 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_ps(fscal,dx00);
355 ty = _mm_mul_ps(fscal,dy00);
356 tz = _mm_mul_ps(fscal,dz00);
358 /* Update vectorial force */
359 fix0 = _mm_add_ps(fix0,tx);
360 fiy0 = _mm_add_ps(fiy0,ty);
361 fiz0 = _mm_add_ps(fiz0,tz);
363 fjx0 = _mm_add_ps(fjx0,tx);
364 fjy0 = _mm_add_ps(fjy0,ty);
365 fjz0 = _mm_add_ps(fjz0,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 r11 = _mm_mul_ps(rsq11,rinv11);
373 /* Calculate table index by multiplying r with table scale and truncate to integer */
374 rt = _mm_mul_ps(r11,vftabscale);
375 vfitab = _mm_cvttps_epi32(rt);
376 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
377 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
379 /* CUBIC SPLINE TABLE ELECTROSTATICS */
380 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
381 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
382 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
383 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
384 _MM_TRANSPOSE4_PS(Y,F,G,H);
385 Heps = _mm_mul_ps(vfeps,H);
386 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
387 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
388 velec = _mm_mul_ps(qq11,VV);
389 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
390 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_ps(velecsum,velec);
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_ps(fscal,dx11);
399 ty = _mm_mul_ps(fscal,dy11);
400 tz = _mm_mul_ps(fscal,dz11);
402 /* Update vectorial force */
403 fix1 = _mm_add_ps(fix1,tx);
404 fiy1 = _mm_add_ps(fiy1,ty);
405 fiz1 = _mm_add_ps(fiz1,tz);
407 fjx1 = _mm_add_ps(fjx1,tx);
408 fjy1 = _mm_add_ps(fjy1,ty);
409 fjz1 = _mm_add_ps(fjz1,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 r12 = _mm_mul_ps(rsq12,rinv12);
417 /* Calculate table index by multiplying r with table scale and truncate to integer */
418 rt = _mm_mul_ps(r12,vftabscale);
419 vfitab = _mm_cvttps_epi32(rt);
420 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
421 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
423 /* CUBIC SPLINE TABLE ELECTROSTATICS */
424 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
425 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
426 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
427 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
428 _MM_TRANSPOSE4_PS(Y,F,G,H);
429 Heps = _mm_mul_ps(vfeps,H);
430 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
431 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
432 velec = _mm_mul_ps(qq12,VV);
433 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
434 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velecsum = _mm_add_ps(velecsum,velec);
441 /* Calculate temporary vectorial force */
442 tx = _mm_mul_ps(fscal,dx12);
443 ty = _mm_mul_ps(fscal,dy12);
444 tz = _mm_mul_ps(fscal,dz12);
446 /* Update vectorial force */
447 fix1 = _mm_add_ps(fix1,tx);
448 fiy1 = _mm_add_ps(fiy1,ty);
449 fiz1 = _mm_add_ps(fiz1,tz);
451 fjx2 = _mm_add_ps(fjx2,tx);
452 fjy2 = _mm_add_ps(fjy2,ty);
453 fjz2 = _mm_add_ps(fjz2,tz);
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 r13 = _mm_mul_ps(rsq13,rinv13);
461 /* Calculate table index by multiplying r with table scale and truncate to integer */
462 rt = _mm_mul_ps(r13,vftabscale);
463 vfitab = _mm_cvttps_epi32(rt);
464 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
465 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
467 /* CUBIC SPLINE TABLE ELECTROSTATICS */
468 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
469 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
470 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
471 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
472 _MM_TRANSPOSE4_PS(Y,F,G,H);
473 Heps = _mm_mul_ps(vfeps,H);
474 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
475 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
476 velec = _mm_mul_ps(qq13,VV);
477 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
478 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm_add_ps(velecsum,velec);
485 /* Calculate temporary vectorial force */
486 tx = _mm_mul_ps(fscal,dx13);
487 ty = _mm_mul_ps(fscal,dy13);
488 tz = _mm_mul_ps(fscal,dz13);
490 /* Update vectorial force */
491 fix1 = _mm_add_ps(fix1,tx);
492 fiy1 = _mm_add_ps(fiy1,ty);
493 fiz1 = _mm_add_ps(fiz1,tz);
495 fjx3 = _mm_add_ps(fjx3,tx);
496 fjy3 = _mm_add_ps(fjy3,ty);
497 fjz3 = _mm_add_ps(fjz3,tz);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 r21 = _mm_mul_ps(rsq21,rinv21);
505 /* Calculate table index by multiplying r with table scale and truncate to integer */
506 rt = _mm_mul_ps(r21,vftabscale);
507 vfitab = _mm_cvttps_epi32(rt);
508 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
509 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
511 /* CUBIC SPLINE TABLE ELECTROSTATICS */
512 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
513 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
514 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
515 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
516 _MM_TRANSPOSE4_PS(Y,F,G,H);
517 Heps = _mm_mul_ps(vfeps,H);
518 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
519 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
520 velec = _mm_mul_ps(qq21,VV);
521 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
522 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velecsum = _mm_add_ps(velecsum,velec);
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_ps(fscal,dx21);
531 ty = _mm_mul_ps(fscal,dy21);
532 tz = _mm_mul_ps(fscal,dz21);
534 /* Update vectorial force */
535 fix2 = _mm_add_ps(fix2,tx);
536 fiy2 = _mm_add_ps(fiy2,ty);
537 fiz2 = _mm_add_ps(fiz2,tz);
539 fjx1 = _mm_add_ps(fjx1,tx);
540 fjy1 = _mm_add_ps(fjy1,ty);
541 fjz1 = _mm_add_ps(fjz1,tz);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 r22 = _mm_mul_ps(rsq22,rinv22);
549 /* Calculate table index by multiplying r with table scale and truncate to integer */
550 rt = _mm_mul_ps(r22,vftabscale);
551 vfitab = _mm_cvttps_epi32(rt);
552 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
553 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
555 /* CUBIC SPLINE TABLE ELECTROSTATICS */
556 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
557 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
558 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
559 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
560 _MM_TRANSPOSE4_PS(Y,F,G,H);
561 Heps = _mm_mul_ps(vfeps,H);
562 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
563 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
564 velec = _mm_mul_ps(qq22,VV);
565 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
566 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velecsum = _mm_add_ps(velecsum,velec);
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_ps(fscal,dx22);
575 ty = _mm_mul_ps(fscal,dy22);
576 tz = _mm_mul_ps(fscal,dz22);
578 /* Update vectorial force */
579 fix2 = _mm_add_ps(fix2,tx);
580 fiy2 = _mm_add_ps(fiy2,ty);
581 fiz2 = _mm_add_ps(fiz2,tz);
583 fjx2 = _mm_add_ps(fjx2,tx);
584 fjy2 = _mm_add_ps(fjy2,ty);
585 fjz2 = _mm_add_ps(fjz2,tz);
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 r23 = _mm_mul_ps(rsq23,rinv23);
593 /* Calculate table index by multiplying r with table scale and truncate to integer */
594 rt = _mm_mul_ps(r23,vftabscale);
595 vfitab = _mm_cvttps_epi32(rt);
596 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
597 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
599 /* CUBIC SPLINE TABLE ELECTROSTATICS */
600 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
601 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
602 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
603 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
604 _MM_TRANSPOSE4_PS(Y,F,G,H);
605 Heps = _mm_mul_ps(vfeps,H);
606 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
607 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
608 velec = _mm_mul_ps(qq23,VV);
609 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
610 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velecsum = _mm_add_ps(velecsum,velec);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_ps(fscal,dx23);
619 ty = _mm_mul_ps(fscal,dy23);
620 tz = _mm_mul_ps(fscal,dz23);
622 /* Update vectorial force */
623 fix2 = _mm_add_ps(fix2,tx);
624 fiy2 = _mm_add_ps(fiy2,ty);
625 fiz2 = _mm_add_ps(fiz2,tz);
627 fjx3 = _mm_add_ps(fjx3,tx);
628 fjy3 = _mm_add_ps(fjy3,ty);
629 fjz3 = _mm_add_ps(fjz3,tz);
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 r31 = _mm_mul_ps(rsq31,rinv31);
637 /* Calculate table index by multiplying r with table scale and truncate to integer */
638 rt = _mm_mul_ps(r31,vftabscale);
639 vfitab = _mm_cvttps_epi32(rt);
640 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
641 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
643 /* CUBIC SPLINE TABLE ELECTROSTATICS */
644 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
645 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
646 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
647 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
648 _MM_TRANSPOSE4_PS(Y,F,G,H);
649 Heps = _mm_mul_ps(vfeps,H);
650 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
651 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
652 velec = _mm_mul_ps(qq31,VV);
653 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
654 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velecsum = _mm_add_ps(velecsum,velec);
661 /* Calculate temporary vectorial force */
662 tx = _mm_mul_ps(fscal,dx31);
663 ty = _mm_mul_ps(fscal,dy31);
664 tz = _mm_mul_ps(fscal,dz31);
666 /* Update vectorial force */
667 fix3 = _mm_add_ps(fix3,tx);
668 fiy3 = _mm_add_ps(fiy3,ty);
669 fiz3 = _mm_add_ps(fiz3,tz);
671 fjx1 = _mm_add_ps(fjx1,tx);
672 fjy1 = _mm_add_ps(fjy1,ty);
673 fjz1 = _mm_add_ps(fjz1,tz);
675 /**************************
676 * CALCULATE INTERACTIONS *
677 **************************/
679 r32 = _mm_mul_ps(rsq32,rinv32);
681 /* Calculate table index by multiplying r with table scale and truncate to integer */
682 rt = _mm_mul_ps(r32,vftabscale);
683 vfitab = _mm_cvttps_epi32(rt);
684 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
685 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
687 /* CUBIC SPLINE TABLE ELECTROSTATICS */
688 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
689 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
690 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
691 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
692 _MM_TRANSPOSE4_PS(Y,F,G,H);
693 Heps = _mm_mul_ps(vfeps,H);
694 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
695 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
696 velec = _mm_mul_ps(qq32,VV);
697 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
698 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velecsum = _mm_add_ps(velecsum,velec);
705 /* Calculate temporary vectorial force */
706 tx = _mm_mul_ps(fscal,dx32);
707 ty = _mm_mul_ps(fscal,dy32);
708 tz = _mm_mul_ps(fscal,dz32);
710 /* Update vectorial force */
711 fix3 = _mm_add_ps(fix3,tx);
712 fiy3 = _mm_add_ps(fiy3,ty);
713 fiz3 = _mm_add_ps(fiz3,tz);
715 fjx2 = _mm_add_ps(fjx2,tx);
716 fjy2 = _mm_add_ps(fjy2,ty);
717 fjz2 = _mm_add_ps(fjz2,tz);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 r33 = _mm_mul_ps(rsq33,rinv33);
725 /* Calculate table index by multiplying r with table scale and truncate to integer */
726 rt = _mm_mul_ps(r33,vftabscale);
727 vfitab = _mm_cvttps_epi32(rt);
728 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
729 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
731 /* CUBIC SPLINE TABLE ELECTROSTATICS */
732 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
733 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
734 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
735 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
736 _MM_TRANSPOSE4_PS(Y,F,G,H);
737 Heps = _mm_mul_ps(vfeps,H);
738 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
739 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
740 velec = _mm_mul_ps(qq33,VV);
741 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
742 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velecsum = _mm_add_ps(velecsum,velec);
749 /* Calculate temporary vectorial force */
750 tx = _mm_mul_ps(fscal,dx33);
751 ty = _mm_mul_ps(fscal,dy33);
752 tz = _mm_mul_ps(fscal,dz33);
754 /* Update vectorial force */
755 fix3 = _mm_add_ps(fix3,tx);
756 fiy3 = _mm_add_ps(fiy3,ty);
757 fiz3 = _mm_add_ps(fiz3,tz);
759 fjx3 = _mm_add_ps(fjx3,tx);
760 fjy3 = _mm_add_ps(fjy3,ty);
761 fjz3 = _mm_add_ps(fjz3,tz);
763 fjptrA = f+j_coord_offsetA;
764 fjptrB = f+j_coord_offsetB;
765 fjptrC = f+j_coord_offsetC;
766 fjptrD = f+j_coord_offsetD;
768 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
769 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
770 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
772 /* Inner loop uses 446 flops */
778 /* Get j neighbor index, and coordinate index */
779 jnrlistA = jjnr[jidx];
780 jnrlistB = jjnr[jidx+1];
781 jnrlistC = jjnr[jidx+2];
782 jnrlistD = jjnr[jidx+3];
783 /* Sign of each element will be negative for non-real atoms.
784 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
785 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
787 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
788 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
789 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
790 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
791 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
792 j_coord_offsetA = DIM*jnrA;
793 j_coord_offsetB = DIM*jnrB;
794 j_coord_offsetC = DIM*jnrC;
795 j_coord_offsetD = DIM*jnrD;
797 /* load j atom coordinates */
798 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
799 x+j_coord_offsetC,x+j_coord_offsetD,
800 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
801 &jy2,&jz2,&jx3,&jy3,&jz3);
803 /* Calculate displacement vector */
804 dx00 = _mm_sub_ps(ix0,jx0);
805 dy00 = _mm_sub_ps(iy0,jy0);
806 dz00 = _mm_sub_ps(iz0,jz0);
807 dx11 = _mm_sub_ps(ix1,jx1);
808 dy11 = _mm_sub_ps(iy1,jy1);
809 dz11 = _mm_sub_ps(iz1,jz1);
810 dx12 = _mm_sub_ps(ix1,jx2);
811 dy12 = _mm_sub_ps(iy1,jy2);
812 dz12 = _mm_sub_ps(iz1,jz2);
813 dx13 = _mm_sub_ps(ix1,jx3);
814 dy13 = _mm_sub_ps(iy1,jy3);
815 dz13 = _mm_sub_ps(iz1,jz3);
816 dx21 = _mm_sub_ps(ix2,jx1);
817 dy21 = _mm_sub_ps(iy2,jy1);
818 dz21 = _mm_sub_ps(iz2,jz1);
819 dx22 = _mm_sub_ps(ix2,jx2);
820 dy22 = _mm_sub_ps(iy2,jy2);
821 dz22 = _mm_sub_ps(iz2,jz2);
822 dx23 = _mm_sub_ps(ix2,jx3);
823 dy23 = _mm_sub_ps(iy2,jy3);
824 dz23 = _mm_sub_ps(iz2,jz3);
825 dx31 = _mm_sub_ps(ix3,jx1);
826 dy31 = _mm_sub_ps(iy3,jy1);
827 dz31 = _mm_sub_ps(iz3,jz1);
828 dx32 = _mm_sub_ps(ix3,jx2);
829 dy32 = _mm_sub_ps(iy3,jy2);
830 dz32 = _mm_sub_ps(iz3,jz2);
831 dx33 = _mm_sub_ps(ix3,jx3);
832 dy33 = _mm_sub_ps(iy3,jy3);
833 dz33 = _mm_sub_ps(iz3,jz3);
835 /* Calculate squared distance and things based on it */
836 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
837 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
838 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
839 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
840 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
841 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
842 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
843 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
844 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
845 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
847 rinv00 = gmx_mm_invsqrt_ps(rsq00);
848 rinv11 = gmx_mm_invsqrt_ps(rsq11);
849 rinv12 = gmx_mm_invsqrt_ps(rsq12);
850 rinv13 = gmx_mm_invsqrt_ps(rsq13);
851 rinv21 = gmx_mm_invsqrt_ps(rsq21);
852 rinv22 = gmx_mm_invsqrt_ps(rsq22);
853 rinv23 = gmx_mm_invsqrt_ps(rsq23);
854 rinv31 = gmx_mm_invsqrt_ps(rsq31);
855 rinv32 = gmx_mm_invsqrt_ps(rsq32);
856 rinv33 = gmx_mm_invsqrt_ps(rsq33);
858 fjx0 = _mm_setzero_ps();
859 fjy0 = _mm_setzero_ps();
860 fjz0 = _mm_setzero_ps();
861 fjx1 = _mm_setzero_ps();
862 fjy1 = _mm_setzero_ps();
863 fjz1 = _mm_setzero_ps();
864 fjx2 = _mm_setzero_ps();
865 fjy2 = _mm_setzero_ps();
866 fjz2 = _mm_setzero_ps();
867 fjx3 = _mm_setzero_ps();
868 fjy3 = _mm_setzero_ps();
869 fjz3 = _mm_setzero_ps();
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 r00 = _mm_mul_ps(rsq00,rinv00);
876 r00 = _mm_andnot_ps(dummy_mask,r00);
878 /* Calculate table index by multiplying r with table scale and truncate to integer */
879 rt = _mm_mul_ps(r00,vftabscale);
880 vfitab = _mm_cvttps_epi32(rt);
881 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
882 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
884 /* CUBIC SPLINE TABLE DISPERSION */
885 vfitab = _mm_add_epi32(vfitab,ifour);
886 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
887 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
888 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
889 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
890 _MM_TRANSPOSE4_PS(Y,F,G,H);
891 Heps = _mm_mul_ps(vfeps,H);
892 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
893 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
894 vvdw6 = _mm_mul_ps(c6_00,VV);
895 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
896 fvdw6 = _mm_mul_ps(c6_00,FF);
898 /* CUBIC SPLINE TABLE REPULSION */
899 vfitab = _mm_add_epi32(vfitab,ifour);
900 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
901 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
902 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
903 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
904 _MM_TRANSPOSE4_PS(Y,F,G,H);
905 Heps = _mm_mul_ps(vfeps,H);
906 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
907 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
908 vvdw12 = _mm_mul_ps(c12_00,VV);
909 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
910 fvdw12 = _mm_mul_ps(c12_00,FF);
911 vvdw = _mm_add_ps(vvdw12,vvdw6);
912 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
914 /* Update potential sum for this i atom from the interaction with this j atom. */
915 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
916 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
920 fscal = _mm_andnot_ps(dummy_mask,fscal);
922 /* Calculate temporary vectorial force */
923 tx = _mm_mul_ps(fscal,dx00);
924 ty = _mm_mul_ps(fscal,dy00);
925 tz = _mm_mul_ps(fscal,dz00);
927 /* Update vectorial force */
928 fix0 = _mm_add_ps(fix0,tx);
929 fiy0 = _mm_add_ps(fiy0,ty);
930 fiz0 = _mm_add_ps(fiz0,tz);
932 fjx0 = _mm_add_ps(fjx0,tx);
933 fjy0 = _mm_add_ps(fjy0,ty);
934 fjz0 = _mm_add_ps(fjz0,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 r11 = _mm_mul_ps(rsq11,rinv11);
941 r11 = _mm_andnot_ps(dummy_mask,r11);
943 /* Calculate table index by multiplying r with table scale and truncate to integer */
944 rt = _mm_mul_ps(r11,vftabscale);
945 vfitab = _mm_cvttps_epi32(rt);
946 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
947 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
949 /* CUBIC SPLINE TABLE ELECTROSTATICS */
950 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
951 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
952 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
953 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
954 _MM_TRANSPOSE4_PS(Y,F,G,H);
955 Heps = _mm_mul_ps(vfeps,H);
956 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
957 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
958 velec = _mm_mul_ps(qq11,VV);
959 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
960 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
962 /* Update potential sum for this i atom from the interaction with this j atom. */
963 velec = _mm_andnot_ps(dummy_mask,velec);
964 velecsum = _mm_add_ps(velecsum,velec);
968 fscal = _mm_andnot_ps(dummy_mask,fscal);
970 /* Calculate temporary vectorial force */
971 tx = _mm_mul_ps(fscal,dx11);
972 ty = _mm_mul_ps(fscal,dy11);
973 tz = _mm_mul_ps(fscal,dz11);
975 /* Update vectorial force */
976 fix1 = _mm_add_ps(fix1,tx);
977 fiy1 = _mm_add_ps(fiy1,ty);
978 fiz1 = _mm_add_ps(fiz1,tz);
980 fjx1 = _mm_add_ps(fjx1,tx);
981 fjy1 = _mm_add_ps(fjy1,ty);
982 fjz1 = _mm_add_ps(fjz1,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 r12 = _mm_mul_ps(rsq12,rinv12);
989 r12 = _mm_andnot_ps(dummy_mask,r12);
991 /* Calculate table index by multiplying r with table scale and truncate to integer */
992 rt = _mm_mul_ps(r12,vftabscale);
993 vfitab = _mm_cvttps_epi32(rt);
994 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
995 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
997 /* CUBIC SPLINE TABLE ELECTROSTATICS */
998 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
999 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1000 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1001 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1002 _MM_TRANSPOSE4_PS(Y,F,G,H);
1003 Heps = _mm_mul_ps(vfeps,H);
1004 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1005 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1006 velec = _mm_mul_ps(qq12,VV);
1007 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1008 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1010 /* Update potential sum for this i atom from the interaction with this j atom. */
1011 velec = _mm_andnot_ps(dummy_mask,velec);
1012 velecsum = _mm_add_ps(velecsum,velec);
1016 fscal = _mm_andnot_ps(dummy_mask,fscal);
1018 /* Calculate temporary vectorial force */
1019 tx = _mm_mul_ps(fscal,dx12);
1020 ty = _mm_mul_ps(fscal,dy12);
1021 tz = _mm_mul_ps(fscal,dz12);
1023 /* Update vectorial force */
1024 fix1 = _mm_add_ps(fix1,tx);
1025 fiy1 = _mm_add_ps(fiy1,ty);
1026 fiz1 = _mm_add_ps(fiz1,tz);
1028 fjx2 = _mm_add_ps(fjx2,tx);
1029 fjy2 = _mm_add_ps(fjy2,ty);
1030 fjz2 = _mm_add_ps(fjz2,tz);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 r13 = _mm_mul_ps(rsq13,rinv13);
1037 r13 = _mm_andnot_ps(dummy_mask,r13);
1039 /* Calculate table index by multiplying r with table scale and truncate to integer */
1040 rt = _mm_mul_ps(r13,vftabscale);
1041 vfitab = _mm_cvttps_epi32(rt);
1042 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1043 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1045 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1046 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1047 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1048 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1049 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1050 _MM_TRANSPOSE4_PS(Y,F,G,H);
1051 Heps = _mm_mul_ps(vfeps,H);
1052 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1053 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1054 velec = _mm_mul_ps(qq13,VV);
1055 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1056 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm_andnot_ps(dummy_mask,velec);
1060 velecsum = _mm_add_ps(velecsum,velec);
1064 fscal = _mm_andnot_ps(dummy_mask,fscal);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_ps(fscal,dx13);
1068 ty = _mm_mul_ps(fscal,dy13);
1069 tz = _mm_mul_ps(fscal,dz13);
1071 /* Update vectorial force */
1072 fix1 = _mm_add_ps(fix1,tx);
1073 fiy1 = _mm_add_ps(fiy1,ty);
1074 fiz1 = _mm_add_ps(fiz1,tz);
1076 fjx3 = _mm_add_ps(fjx3,tx);
1077 fjy3 = _mm_add_ps(fjy3,ty);
1078 fjz3 = _mm_add_ps(fjz3,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 r21 = _mm_mul_ps(rsq21,rinv21);
1085 r21 = _mm_andnot_ps(dummy_mask,r21);
1087 /* Calculate table index by multiplying r with table scale and truncate to integer */
1088 rt = _mm_mul_ps(r21,vftabscale);
1089 vfitab = _mm_cvttps_epi32(rt);
1090 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1091 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1093 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1094 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1095 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1096 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1097 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1098 _MM_TRANSPOSE4_PS(Y,F,G,H);
1099 Heps = _mm_mul_ps(vfeps,H);
1100 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1101 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1102 velec = _mm_mul_ps(qq21,VV);
1103 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1104 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1106 /* Update potential sum for this i atom from the interaction with this j atom. */
1107 velec = _mm_andnot_ps(dummy_mask,velec);
1108 velecsum = _mm_add_ps(velecsum,velec);
1112 fscal = _mm_andnot_ps(dummy_mask,fscal);
1114 /* Calculate temporary vectorial force */
1115 tx = _mm_mul_ps(fscal,dx21);
1116 ty = _mm_mul_ps(fscal,dy21);
1117 tz = _mm_mul_ps(fscal,dz21);
1119 /* Update vectorial force */
1120 fix2 = _mm_add_ps(fix2,tx);
1121 fiy2 = _mm_add_ps(fiy2,ty);
1122 fiz2 = _mm_add_ps(fiz2,tz);
1124 fjx1 = _mm_add_ps(fjx1,tx);
1125 fjy1 = _mm_add_ps(fjy1,ty);
1126 fjz1 = _mm_add_ps(fjz1,tz);
1128 /**************************
1129 * CALCULATE INTERACTIONS *
1130 **************************/
1132 r22 = _mm_mul_ps(rsq22,rinv22);
1133 r22 = _mm_andnot_ps(dummy_mask,r22);
1135 /* Calculate table index by multiplying r with table scale and truncate to integer */
1136 rt = _mm_mul_ps(r22,vftabscale);
1137 vfitab = _mm_cvttps_epi32(rt);
1138 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1139 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1141 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1142 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1143 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1144 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1145 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1146 _MM_TRANSPOSE4_PS(Y,F,G,H);
1147 Heps = _mm_mul_ps(vfeps,H);
1148 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1149 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1150 velec = _mm_mul_ps(qq22,VV);
1151 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1152 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1154 /* Update potential sum for this i atom from the interaction with this j atom. */
1155 velec = _mm_andnot_ps(dummy_mask,velec);
1156 velecsum = _mm_add_ps(velecsum,velec);
1160 fscal = _mm_andnot_ps(dummy_mask,fscal);
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_ps(fscal,dx22);
1164 ty = _mm_mul_ps(fscal,dy22);
1165 tz = _mm_mul_ps(fscal,dz22);
1167 /* Update vectorial force */
1168 fix2 = _mm_add_ps(fix2,tx);
1169 fiy2 = _mm_add_ps(fiy2,ty);
1170 fiz2 = _mm_add_ps(fiz2,tz);
1172 fjx2 = _mm_add_ps(fjx2,tx);
1173 fjy2 = _mm_add_ps(fjy2,ty);
1174 fjz2 = _mm_add_ps(fjz2,tz);
1176 /**************************
1177 * CALCULATE INTERACTIONS *
1178 **************************/
1180 r23 = _mm_mul_ps(rsq23,rinv23);
1181 r23 = _mm_andnot_ps(dummy_mask,r23);
1183 /* Calculate table index by multiplying r with table scale and truncate to integer */
1184 rt = _mm_mul_ps(r23,vftabscale);
1185 vfitab = _mm_cvttps_epi32(rt);
1186 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1187 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1189 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1190 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1191 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1192 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1193 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1194 _MM_TRANSPOSE4_PS(Y,F,G,H);
1195 Heps = _mm_mul_ps(vfeps,H);
1196 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1197 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1198 velec = _mm_mul_ps(qq23,VV);
1199 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1200 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1202 /* Update potential sum for this i atom from the interaction with this j atom. */
1203 velec = _mm_andnot_ps(dummy_mask,velec);
1204 velecsum = _mm_add_ps(velecsum,velec);
1208 fscal = _mm_andnot_ps(dummy_mask,fscal);
1210 /* Calculate temporary vectorial force */
1211 tx = _mm_mul_ps(fscal,dx23);
1212 ty = _mm_mul_ps(fscal,dy23);
1213 tz = _mm_mul_ps(fscal,dz23);
1215 /* Update vectorial force */
1216 fix2 = _mm_add_ps(fix2,tx);
1217 fiy2 = _mm_add_ps(fiy2,ty);
1218 fiz2 = _mm_add_ps(fiz2,tz);
1220 fjx3 = _mm_add_ps(fjx3,tx);
1221 fjy3 = _mm_add_ps(fjy3,ty);
1222 fjz3 = _mm_add_ps(fjz3,tz);
1224 /**************************
1225 * CALCULATE INTERACTIONS *
1226 **************************/
1228 r31 = _mm_mul_ps(rsq31,rinv31);
1229 r31 = _mm_andnot_ps(dummy_mask,r31);
1231 /* Calculate table index by multiplying r with table scale and truncate to integer */
1232 rt = _mm_mul_ps(r31,vftabscale);
1233 vfitab = _mm_cvttps_epi32(rt);
1234 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1235 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1237 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1238 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1239 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1240 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1241 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1242 _MM_TRANSPOSE4_PS(Y,F,G,H);
1243 Heps = _mm_mul_ps(vfeps,H);
1244 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1245 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1246 velec = _mm_mul_ps(qq31,VV);
1247 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1248 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1250 /* Update potential sum for this i atom from the interaction with this j atom. */
1251 velec = _mm_andnot_ps(dummy_mask,velec);
1252 velecsum = _mm_add_ps(velecsum,velec);
1256 fscal = _mm_andnot_ps(dummy_mask,fscal);
1258 /* Calculate temporary vectorial force */
1259 tx = _mm_mul_ps(fscal,dx31);
1260 ty = _mm_mul_ps(fscal,dy31);
1261 tz = _mm_mul_ps(fscal,dz31);
1263 /* Update vectorial force */
1264 fix3 = _mm_add_ps(fix3,tx);
1265 fiy3 = _mm_add_ps(fiy3,ty);
1266 fiz3 = _mm_add_ps(fiz3,tz);
1268 fjx1 = _mm_add_ps(fjx1,tx);
1269 fjy1 = _mm_add_ps(fjy1,ty);
1270 fjz1 = _mm_add_ps(fjz1,tz);
1272 /**************************
1273 * CALCULATE INTERACTIONS *
1274 **************************/
1276 r32 = _mm_mul_ps(rsq32,rinv32);
1277 r32 = _mm_andnot_ps(dummy_mask,r32);
1279 /* Calculate table index by multiplying r with table scale and truncate to integer */
1280 rt = _mm_mul_ps(r32,vftabscale);
1281 vfitab = _mm_cvttps_epi32(rt);
1282 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1283 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1285 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1286 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1287 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1288 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1289 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1290 _MM_TRANSPOSE4_PS(Y,F,G,H);
1291 Heps = _mm_mul_ps(vfeps,H);
1292 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1293 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1294 velec = _mm_mul_ps(qq32,VV);
1295 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1296 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1298 /* Update potential sum for this i atom from the interaction with this j atom. */
1299 velec = _mm_andnot_ps(dummy_mask,velec);
1300 velecsum = _mm_add_ps(velecsum,velec);
1304 fscal = _mm_andnot_ps(dummy_mask,fscal);
1306 /* Calculate temporary vectorial force */
1307 tx = _mm_mul_ps(fscal,dx32);
1308 ty = _mm_mul_ps(fscal,dy32);
1309 tz = _mm_mul_ps(fscal,dz32);
1311 /* Update vectorial force */
1312 fix3 = _mm_add_ps(fix3,tx);
1313 fiy3 = _mm_add_ps(fiy3,ty);
1314 fiz3 = _mm_add_ps(fiz3,tz);
1316 fjx2 = _mm_add_ps(fjx2,tx);
1317 fjy2 = _mm_add_ps(fjy2,ty);
1318 fjz2 = _mm_add_ps(fjz2,tz);
1320 /**************************
1321 * CALCULATE INTERACTIONS *
1322 **************************/
1324 r33 = _mm_mul_ps(rsq33,rinv33);
1325 r33 = _mm_andnot_ps(dummy_mask,r33);
1327 /* Calculate table index by multiplying r with table scale and truncate to integer */
1328 rt = _mm_mul_ps(r33,vftabscale);
1329 vfitab = _mm_cvttps_epi32(rt);
1330 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1331 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1333 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1334 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1335 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1336 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1337 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1338 _MM_TRANSPOSE4_PS(Y,F,G,H);
1339 Heps = _mm_mul_ps(vfeps,H);
1340 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1341 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1342 velec = _mm_mul_ps(qq33,VV);
1343 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1344 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1346 /* Update potential sum for this i atom from the interaction with this j atom. */
1347 velec = _mm_andnot_ps(dummy_mask,velec);
1348 velecsum = _mm_add_ps(velecsum,velec);
1352 fscal = _mm_andnot_ps(dummy_mask,fscal);
1354 /* Calculate temporary vectorial force */
1355 tx = _mm_mul_ps(fscal,dx33);
1356 ty = _mm_mul_ps(fscal,dy33);
1357 tz = _mm_mul_ps(fscal,dz33);
1359 /* Update vectorial force */
1360 fix3 = _mm_add_ps(fix3,tx);
1361 fiy3 = _mm_add_ps(fiy3,ty);
1362 fiz3 = _mm_add_ps(fiz3,tz);
1364 fjx3 = _mm_add_ps(fjx3,tx);
1365 fjy3 = _mm_add_ps(fjy3,ty);
1366 fjz3 = _mm_add_ps(fjz3,tz);
1368 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1369 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1370 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1371 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1373 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1374 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1375 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1377 /* Inner loop uses 456 flops */
1380 /* End of innermost loop */
1382 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1383 f+i_coord_offset,fshift+i_shift_offset);
1386 /* Update potential energies */
1387 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1388 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1390 /* Increment number of inner iterations */
1391 inneriter += j_index_end - j_index_start;
1393 /* Outer loop uses 26 flops */
1396 /* Increment number of outer iterations */
1399 /* Update outer/inner flops */
1401 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*456);
1404 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_single
1405 * Electrostatics interaction: CubicSplineTable
1406 * VdW interaction: CubicSplineTable
1407 * Geometry: Water4-Water4
1408 * Calculate force/pot: Force
1411 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_single
1412 (t_nblist * gmx_restrict nlist,
1413 rvec * gmx_restrict xx,
1414 rvec * gmx_restrict ff,
1415 t_forcerec * gmx_restrict fr,
1416 t_mdatoms * gmx_restrict mdatoms,
1417 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1418 t_nrnb * gmx_restrict nrnb)
1420 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1421 * just 0 for non-waters.
1422 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1423 * jnr indices corresponding to data put in the four positions in the SIMD register.
1425 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1426 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1427 int jnrA,jnrB,jnrC,jnrD;
1428 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1429 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1430 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1431 real rcutoff_scalar;
1432 real *shiftvec,*fshift,*x,*f;
1433 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1434 real scratch[4*DIM];
1435 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1437 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1439 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1441 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1443 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1444 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1445 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1446 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1447 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1448 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1449 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1450 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1451 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1452 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1453 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1454 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1455 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1456 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1457 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1458 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1459 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1460 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1461 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1462 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1465 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1468 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1469 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1471 __m128i ifour = _mm_set1_epi32(4);
1472 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1474 __m128 dummy_mask,cutoff_mask;
1475 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1476 __m128 one = _mm_set1_ps(1.0);
1477 __m128 two = _mm_set1_ps(2.0);
1483 jindex = nlist->jindex;
1485 shiftidx = nlist->shift;
1487 shiftvec = fr->shift_vec[0];
1488 fshift = fr->fshift[0];
1489 facel = _mm_set1_ps(fr->epsfac);
1490 charge = mdatoms->chargeA;
1491 nvdwtype = fr->ntype;
1492 vdwparam = fr->nbfp;
1493 vdwtype = mdatoms->typeA;
1495 vftab = kernel_data->table_elec_vdw->data;
1496 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
1498 /* Setup water-specific parameters */
1499 inr = nlist->iinr[0];
1500 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1501 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1502 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1503 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1505 jq1 = _mm_set1_ps(charge[inr+1]);
1506 jq2 = _mm_set1_ps(charge[inr+2]);
1507 jq3 = _mm_set1_ps(charge[inr+3]);
1508 vdwjidx0A = 2*vdwtype[inr+0];
1509 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1510 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1511 qq11 = _mm_mul_ps(iq1,jq1);
1512 qq12 = _mm_mul_ps(iq1,jq2);
1513 qq13 = _mm_mul_ps(iq1,jq3);
1514 qq21 = _mm_mul_ps(iq2,jq1);
1515 qq22 = _mm_mul_ps(iq2,jq2);
1516 qq23 = _mm_mul_ps(iq2,jq3);
1517 qq31 = _mm_mul_ps(iq3,jq1);
1518 qq32 = _mm_mul_ps(iq3,jq2);
1519 qq33 = _mm_mul_ps(iq3,jq3);
1521 /* Avoid stupid compiler warnings */
1522 jnrA = jnrB = jnrC = jnrD = 0;
1523 j_coord_offsetA = 0;
1524 j_coord_offsetB = 0;
1525 j_coord_offsetC = 0;
1526 j_coord_offsetD = 0;
1531 for(iidx=0;iidx<4*DIM;iidx++)
1533 scratch[iidx] = 0.0;
1536 /* Start outer loop over neighborlists */
1537 for(iidx=0; iidx<nri; iidx++)
1539 /* Load shift vector for this list */
1540 i_shift_offset = DIM*shiftidx[iidx];
1542 /* Load limits for loop over neighbors */
1543 j_index_start = jindex[iidx];
1544 j_index_end = jindex[iidx+1];
1546 /* Get outer coordinate index */
1548 i_coord_offset = DIM*inr;
1550 /* Load i particle coords and add shift vector */
1551 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1552 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1554 fix0 = _mm_setzero_ps();
1555 fiy0 = _mm_setzero_ps();
1556 fiz0 = _mm_setzero_ps();
1557 fix1 = _mm_setzero_ps();
1558 fiy1 = _mm_setzero_ps();
1559 fiz1 = _mm_setzero_ps();
1560 fix2 = _mm_setzero_ps();
1561 fiy2 = _mm_setzero_ps();
1562 fiz2 = _mm_setzero_ps();
1563 fix3 = _mm_setzero_ps();
1564 fiy3 = _mm_setzero_ps();
1565 fiz3 = _mm_setzero_ps();
1567 /* Start inner kernel loop */
1568 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1571 /* Get j neighbor index, and coordinate index */
1573 jnrB = jjnr[jidx+1];
1574 jnrC = jjnr[jidx+2];
1575 jnrD = jjnr[jidx+3];
1576 j_coord_offsetA = DIM*jnrA;
1577 j_coord_offsetB = DIM*jnrB;
1578 j_coord_offsetC = DIM*jnrC;
1579 j_coord_offsetD = DIM*jnrD;
1581 /* load j atom coordinates */
1582 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1583 x+j_coord_offsetC,x+j_coord_offsetD,
1584 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1585 &jy2,&jz2,&jx3,&jy3,&jz3);
1587 /* Calculate displacement vector */
1588 dx00 = _mm_sub_ps(ix0,jx0);
1589 dy00 = _mm_sub_ps(iy0,jy0);
1590 dz00 = _mm_sub_ps(iz0,jz0);
1591 dx11 = _mm_sub_ps(ix1,jx1);
1592 dy11 = _mm_sub_ps(iy1,jy1);
1593 dz11 = _mm_sub_ps(iz1,jz1);
1594 dx12 = _mm_sub_ps(ix1,jx2);
1595 dy12 = _mm_sub_ps(iy1,jy2);
1596 dz12 = _mm_sub_ps(iz1,jz2);
1597 dx13 = _mm_sub_ps(ix1,jx3);
1598 dy13 = _mm_sub_ps(iy1,jy3);
1599 dz13 = _mm_sub_ps(iz1,jz3);
1600 dx21 = _mm_sub_ps(ix2,jx1);
1601 dy21 = _mm_sub_ps(iy2,jy1);
1602 dz21 = _mm_sub_ps(iz2,jz1);
1603 dx22 = _mm_sub_ps(ix2,jx2);
1604 dy22 = _mm_sub_ps(iy2,jy2);
1605 dz22 = _mm_sub_ps(iz2,jz2);
1606 dx23 = _mm_sub_ps(ix2,jx3);
1607 dy23 = _mm_sub_ps(iy2,jy3);
1608 dz23 = _mm_sub_ps(iz2,jz3);
1609 dx31 = _mm_sub_ps(ix3,jx1);
1610 dy31 = _mm_sub_ps(iy3,jy1);
1611 dz31 = _mm_sub_ps(iz3,jz1);
1612 dx32 = _mm_sub_ps(ix3,jx2);
1613 dy32 = _mm_sub_ps(iy3,jy2);
1614 dz32 = _mm_sub_ps(iz3,jz2);
1615 dx33 = _mm_sub_ps(ix3,jx3);
1616 dy33 = _mm_sub_ps(iy3,jy3);
1617 dz33 = _mm_sub_ps(iz3,jz3);
1619 /* Calculate squared distance and things based on it */
1620 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1621 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1622 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1623 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1624 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1625 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1626 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1627 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1628 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1629 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1631 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1632 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1633 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1634 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1635 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1636 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1637 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1638 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1639 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1640 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1642 fjx0 = _mm_setzero_ps();
1643 fjy0 = _mm_setzero_ps();
1644 fjz0 = _mm_setzero_ps();
1645 fjx1 = _mm_setzero_ps();
1646 fjy1 = _mm_setzero_ps();
1647 fjz1 = _mm_setzero_ps();
1648 fjx2 = _mm_setzero_ps();
1649 fjy2 = _mm_setzero_ps();
1650 fjz2 = _mm_setzero_ps();
1651 fjx3 = _mm_setzero_ps();
1652 fjy3 = _mm_setzero_ps();
1653 fjz3 = _mm_setzero_ps();
1655 /**************************
1656 * CALCULATE INTERACTIONS *
1657 **************************/
1659 r00 = _mm_mul_ps(rsq00,rinv00);
1661 /* Calculate table index by multiplying r with table scale and truncate to integer */
1662 rt = _mm_mul_ps(r00,vftabscale);
1663 vfitab = _mm_cvttps_epi32(rt);
1664 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1665 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1667 /* CUBIC SPLINE TABLE DISPERSION */
1668 vfitab = _mm_add_epi32(vfitab,ifour);
1669 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1670 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1671 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1672 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1673 _MM_TRANSPOSE4_PS(Y,F,G,H);
1674 Heps = _mm_mul_ps(vfeps,H);
1675 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1676 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1677 fvdw6 = _mm_mul_ps(c6_00,FF);
1679 /* CUBIC SPLINE TABLE REPULSION */
1680 vfitab = _mm_add_epi32(vfitab,ifour);
1681 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1682 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1683 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1684 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1685 _MM_TRANSPOSE4_PS(Y,F,G,H);
1686 Heps = _mm_mul_ps(vfeps,H);
1687 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1688 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1689 fvdw12 = _mm_mul_ps(c12_00,FF);
1690 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1694 /* Calculate temporary vectorial force */
1695 tx = _mm_mul_ps(fscal,dx00);
1696 ty = _mm_mul_ps(fscal,dy00);
1697 tz = _mm_mul_ps(fscal,dz00);
1699 /* Update vectorial force */
1700 fix0 = _mm_add_ps(fix0,tx);
1701 fiy0 = _mm_add_ps(fiy0,ty);
1702 fiz0 = _mm_add_ps(fiz0,tz);
1704 fjx0 = _mm_add_ps(fjx0,tx);
1705 fjy0 = _mm_add_ps(fjy0,ty);
1706 fjz0 = _mm_add_ps(fjz0,tz);
1708 /**************************
1709 * CALCULATE INTERACTIONS *
1710 **************************/
1712 r11 = _mm_mul_ps(rsq11,rinv11);
1714 /* Calculate table index by multiplying r with table scale and truncate to integer */
1715 rt = _mm_mul_ps(r11,vftabscale);
1716 vfitab = _mm_cvttps_epi32(rt);
1717 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1718 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1720 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1721 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1722 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1723 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1724 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1725 _MM_TRANSPOSE4_PS(Y,F,G,H);
1726 Heps = _mm_mul_ps(vfeps,H);
1727 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1728 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1729 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1733 /* Calculate temporary vectorial force */
1734 tx = _mm_mul_ps(fscal,dx11);
1735 ty = _mm_mul_ps(fscal,dy11);
1736 tz = _mm_mul_ps(fscal,dz11);
1738 /* Update vectorial force */
1739 fix1 = _mm_add_ps(fix1,tx);
1740 fiy1 = _mm_add_ps(fiy1,ty);
1741 fiz1 = _mm_add_ps(fiz1,tz);
1743 fjx1 = _mm_add_ps(fjx1,tx);
1744 fjy1 = _mm_add_ps(fjy1,ty);
1745 fjz1 = _mm_add_ps(fjz1,tz);
1747 /**************************
1748 * CALCULATE INTERACTIONS *
1749 **************************/
1751 r12 = _mm_mul_ps(rsq12,rinv12);
1753 /* Calculate table index by multiplying r with table scale and truncate to integer */
1754 rt = _mm_mul_ps(r12,vftabscale);
1755 vfitab = _mm_cvttps_epi32(rt);
1756 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1757 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1759 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1760 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1761 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1762 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1763 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1764 _MM_TRANSPOSE4_PS(Y,F,G,H);
1765 Heps = _mm_mul_ps(vfeps,H);
1766 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1767 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1768 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1772 /* Calculate temporary vectorial force */
1773 tx = _mm_mul_ps(fscal,dx12);
1774 ty = _mm_mul_ps(fscal,dy12);
1775 tz = _mm_mul_ps(fscal,dz12);
1777 /* Update vectorial force */
1778 fix1 = _mm_add_ps(fix1,tx);
1779 fiy1 = _mm_add_ps(fiy1,ty);
1780 fiz1 = _mm_add_ps(fiz1,tz);
1782 fjx2 = _mm_add_ps(fjx2,tx);
1783 fjy2 = _mm_add_ps(fjy2,ty);
1784 fjz2 = _mm_add_ps(fjz2,tz);
1786 /**************************
1787 * CALCULATE INTERACTIONS *
1788 **************************/
1790 r13 = _mm_mul_ps(rsq13,rinv13);
1792 /* Calculate table index by multiplying r with table scale and truncate to integer */
1793 rt = _mm_mul_ps(r13,vftabscale);
1794 vfitab = _mm_cvttps_epi32(rt);
1795 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1796 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1798 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1799 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1800 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1801 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1802 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1803 _MM_TRANSPOSE4_PS(Y,F,G,H);
1804 Heps = _mm_mul_ps(vfeps,H);
1805 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1806 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1807 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1811 /* Calculate temporary vectorial force */
1812 tx = _mm_mul_ps(fscal,dx13);
1813 ty = _mm_mul_ps(fscal,dy13);
1814 tz = _mm_mul_ps(fscal,dz13);
1816 /* Update vectorial force */
1817 fix1 = _mm_add_ps(fix1,tx);
1818 fiy1 = _mm_add_ps(fiy1,ty);
1819 fiz1 = _mm_add_ps(fiz1,tz);
1821 fjx3 = _mm_add_ps(fjx3,tx);
1822 fjy3 = _mm_add_ps(fjy3,ty);
1823 fjz3 = _mm_add_ps(fjz3,tz);
1825 /**************************
1826 * CALCULATE INTERACTIONS *
1827 **************************/
1829 r21 = _mm_mul_ps(rsq21,rinv21);
1831 /* Calculate table index by multiplying r with table scale and truncate to integer */
1832 rt = _mm_mul_ps(r21,vftabscale);
1833 vfitab = _mm_cvttps_epi32(rt);
1834 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1835 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1837 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1838 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1839 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1840 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1841 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1842 _MM_TRANSPOSE4_PS(Y,F,G,H);
1843 Heps = _mm_mul_ps(vfeps,H);
1844 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1845 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1846 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1850 /* Calculate temporary vectorial force */
1851 tx = _mm_mul_ps(fscal,dx21);
1852 ty = _mm_mul_ps(fscal,dy21);
1853 tz = _mm_mul_ps(fscal,dz21);
1855 /* Update vectorial force */
1856 fix2 = _mm_add_ps(fix2,tx);
1857 fiy2 = _mm_add_ps(fiy2,ty);
1858 fiz2 = _mm_add_ps(fiz2,tz);
1860 fjx1 = _mm_add_ps(fjx1,tx);
1861 fjy1 = _mm_add_ps(fjy1,ty);
1862 fjz1 = _mm_add_ps(fjz1,tz);
1864 /**************************
1865 * CALCULATE INTERACTIONS *
1866 **************************/
1868 r22 = _mm_mul_ps(rsq22,rinv22);
1870 /* Calculate table index by multiplying r with table scale and truncate to integer */
1871 rt = _mm_mul_ps(r22,vftabscale);
1872 vfitab = _mm_cvttps_epi32(rt);
1873 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1874 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1876 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1877 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1878 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1879 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1880 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1881 _MM_TRANSPOSE4_PS(Y,F,G,H);
1882 Heps = _mm_mul_ps(vfeps,H);
1883 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1884 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1885 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
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 /**************************
1904 * CALCULATE INTERACTIONS *
1905 **************************/
1907 r23 = _mm_mul_ps(rsq23,rinv23);
1909 /* Calculate table index by multiplying r with table scale and truncate to integer */
1910 rt = _mm_mul_ps(r23,vftabscale);
1911 vfitab = _mm_cvttps_epi32(rt);
1912 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1913 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1915 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1916 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1917 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1918 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1919 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1920 _MM_TRANSPOSE4_PS(Y,F,G,H);
1921 Heps = _mm_mul_ps(vfeps,H);
1922 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1923 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1924 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1928 /* Calculate temporary vectorial force */
1929 tx = _mm_mul_ps(fscal,dx23);
1930 ty = _mm_mul_ps(fscal,dy23);
1931 tz = _mm_mul_ps(fscal,dz23);
1933 /* Update vectorial force */
1934 fix2 = _mm_add_ps(fix2,tx);
1935 fiy2 = _mm_add_ps(fiy2,ty);
1936 fiz2 = _mm_add_ps(fiz2,tz);
1938 fjx3 = _mm_add_ps(fjx3,tx);
1939 fjy3 = _mm_add_ps(fjy3,ty);
1940 fjz3 = _mm_add_ps(fjz3,tz);
1942 /**************************
1943 * CALCULATE INTERACTIONS *
1944 **************************/
1946 r31 = _mm_mul_ps(rsq31,rinv31);
1948 /* Calculate table index by multiplying r with table scale and truncate to integer */
1949 rt = _mm_mul_ps(r31,vftabscale);
1950 vfitab = _mm_cvttps_epi32(rt);
1951 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1952 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1954 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1955 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1956 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1957 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1958 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1959 _MM_TRANSPOSE4_PS(Y,F,G,H);
1960 Heps = _mm_mul_ps(vfeps,H);
1961 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1962 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1963 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1967 /* Calculate temporary vectorial force */
1968 tx = _mm_mul_ps(fscal,dx31);
1969 ty = _mm_mul_ps(fscal,dy31);
1970 tz = _mm_mul_ps(fscal,dz31);
1972 /* Update vectorial force */
1973 fix3 = _mm_add_ps(fix3,tx);
1974 fiy3 = _mm_add_ps(fiy3,ty);
1975 fiz3 = _mm_add_ps(fiz3,tz);
1977 fjx1 = _mm_add_ps(fjx1,tx);
1978 fjy1 = _mm_add_ps(fjy1,ty);
1979 fjz1 = _mm_add_ps(fjz1,tz);
1981 /**************************
1982 * CALCULATE INTERACTIONS *
1983 **************************/
1985 r32 = _mm_mul_ps(rsq32,rinv32);
1987 /* Calculate table index by multiplying r with table scale and truncate to integer */
1988 rt = _mm_mul_ps(r32,vftabscale);
1989 vfitab = _mm_cvttps_epi32(rt);
1990 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1991 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1993 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1994 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1995 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1996 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1997 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1998 _MM_TRANSPOSE4_PS(Y,F,G,H);
1999 Heps = _mm_mul_ps(vfeps,H);
2000 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2001 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2002 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2006 /* Calculate temporary vectorial force */
2007 tx = _mm_mul_ps(fscal,dx32);
2008 ty = _mm_mul_ps(fscal,dy32);
2009 tz = _mm_mul_ps(fscal,dz32);
2011 /* Update vectorial force */
2012 fix3 = _mm_add_ps(fix3,tx);
2013 fiy3 = _mm_add_ps(fiy3,ty);
2014 fiz3 = _mm_add_ps(fiz3,tz);
2016 fjx2 = _mm_add_ps(fjx2,tx);
2017 fjy2 = _mm_add_ps(fjy2,ty);
2018 fjz2 = _mm_add_ps(fjz2,tz);
2020 /**************************
2021 * CALCULATE INTERACTIONS *
2022 **************************/
2024 r33 = _mm_mul_ps(rsq33,rinv33);
2026 /* Calculate table index by multiplying r with table scale and truncate to integer */
2027 rt = _mm_mul_ps(r33,vftabscale);
2028 vfitab = _mm_cvttps_epi32(rt);
2029 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2030 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2032 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2033 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2034 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2035 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2036 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2037 _MM_TRANSPOSE4_PS(Y,F,G,H);
2038 Heps = _mm_mul_ps(vfeps,H);
2039 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2040 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2041 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2045 /* Calculate temporary vectorial force */
2046 tx = _mm_mul_ps(fscal,dx33);
2047 ty = _mm_mul_ps(fscal,dy33);
2048 tz = _mm_mul_ps(fscal,dz33);
2050 /* Update vectorial force */
2051 fix3 = _mm_add_ps(fix3,tx);
2052 fiy3 = _mm_add_ps(fiy3,ty);
2053 fiz3 = _mm_add_ps(fiz3,tz);
2055 fjx3 = _mm_add_ps(fjx3,tx);
2056 fjy3 = _mm_add_ps(fjy3,ty);
2057 fjz3 = _mm_add_ps(fjz3,tz);
2059 fjptrA = f+j_coord_offsetA;
2060 fjptrB = f+j_coord_offsetB;
2061 fjptrC = f+j_coord_offsetC;
2062 fjptrD = f+j_coord_offsetD;
2064 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2065 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2066 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2068 /* Inner loop uses 402 flops */
2071 if(jidx<j_index_end)
2074 /* Get j neighbor index, and coordinate index */
2075 jnrlistA = jjnr[jidx];
2076 jnrlistB = jjnr[jidx+1];
2077 jnrlistC = jjnr[jidx+2];
2078 jnrlistD = jjnr[jidx+3];
2079 /* Sign of each element will be negative for non-real atoms.
2080 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2081 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2083 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2084 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2085 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2086 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2087 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2088 j_coord_offsetA = DIM*jnrA;
2089 j_coord_offsetB = DIM*jnrB;
2090 j_coord_offsetC = DIM*jnrC;
2091 j_coord_offsetD = DIM*jnrD;
2093 /* load j atom coordinates */
2094 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2095 x+j_coord_offsetC,x+j_coord_offsetD,
2096 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2097 &jy2,&jz2,&jx3,&jy3,&jz3);
2099 /* Calculate displacement vector */
2100 dx00 = _mm_sub_ps(ix0,jx0);
2101 dy00 = _mm_sub_ps(iy0,jy0);
2102 dz00 = _mm_sub_ps(iz0,jz0);
2103 dx11 = _mm_sub_ps(ix1,jx1);
2104 dy11 = _mm_sub_ps(iy1,jy1);
2105 dz11 = _mm_sub_ps(iz1,jz1);
2106 dx12 = _mm_sub_ps(ix1,jx2);
2107 dy12 = _mm_sub_ps(iy1,jy2);
2108 dz12 = _mm_sub_ps(iz1,jz2);
2109 dx13 = _mm_sub_ps(ix1,jx3);
2110 dy13 = _mm_sub_ps(iy1,jy3);
2111 dz13 = _mm_sub_ps(iz1,jz3);
2112 dx21 = _mm_sub_ps(ix2,jx1);
2113 dy21 = _mm_sub_ps(iy2,jy1);
2114 dz21 = _mm_sub_ps(iz2,jz1);
2115 dx22 = _mm_sub_ps(ix2,jx2);
2116 dy22 = _mm_sub_ps(iy2,jy2);
2117 dz22 = _mm_sub_ps(iz2,jz2);
2118 dx23 = _mm_sub_ps(ix2,jx3);
2119 dy23 = _mm_sub_ps(iy2,jy3);
2120 dz23 = _mm_sub_ps(iz2,jz3);
2121 dx31 = _mm_sub_ps(ix3,jx1);
2122 dy31 = _mm_sub_ps(iy3,jy1);
2123 dz31 = _mm_sub_ps(iz3,jz1);
2124 dx32 = _mm_sub_ps(ix3,jx2);
2125 dy32 = _mm_sub_ps(iy3,jy2);
2126 dz32 = _mm_sub_ps(iz3,jz2);
2127 dx33 = _mm_sub_ps(ix3,jx3);
2128 dy33 = _mm_sub_ps(iy3,jy3);
2129 dz33 = _mm_sub_ps(iz3,jz3);
2131 /* Calculate squared distance and things based on it */
2132 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2133 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2134 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2135 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2136 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2137 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2138 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2139 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2140 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2141 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2143 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2144 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2145 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2146 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2147 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2148 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2149 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2150 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2151 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2152 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2154 fjx0 = _mm_setzero_ps();
2155 fjy0 = _mm_setzero_ps();
2156 fjz0 = _mm_setzero_ps();
2157 fjx1 = _mm_setzero_ps();
2158 fjy1 = _mm_setzero_ps();
2159 fjz1 = _mm_setzero_ps();
2160 fjx2 = _mm_setzero_ps();
2161 fjy2 = _mm_setzero_ps();
2162 fjz2 = _mm_setzero_ps();
2163 fjx3 = _mm_setzero_ps();
2164 fjy3 = _mm_setzero_ps();
2165 fjz3 = _mm_setzero_ps();
2167 /**************************
2168 * CALCULATE INTERACTIONS *
2169 **************************/
2171 r00 = _mm_mul_ps(rsq00,rinv00);
2172 r00 = _mm_andnot_ps(dummy_mask,r00);
2174 /* Calculate table index by multiplying r with table scale and truncate to integer */
2175 rt = _mm_mul_ps(r00,vftabscale);
2176 vfitab = _mm_cvttps_epi32(rt);
2177 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2178 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2180 /* CUBIC SPLINE TABLE DISPERSION */
2181 vfitab = _mm_add_epi32(vfitab,ifour);
2182 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2183 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2184 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2185 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2186 _MM_TRANSPOSE4_PS(Y,F,G,H);
2187 Heps = _mm_mul_ps(vfeps,H);
2188 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2189 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2190 fvdw6 = _mm_mul_ps(c6_00,FF);
2192 /* CUBIC SPLINE TABLE REPULSION */
2193 vfitab = _mm_add_epi32(vfitab,ifour);
2194 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2195 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2196 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2197 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2198 _MM_TRANSPOSE4_PS(Y,F,G,H);
2199 Heps = _mm_mul_ps(vfeps,H);
2200 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2201 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2202 fvdw12 = _mm_mul_ps(c12_00,FF);
2203 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2207 fscal = _mm_andnot_ps(dummy_mask,fscal);
2209 /* Calculate temporary vectorial force */
2210 tx = _mm_mul_ps(fscal,dx00);
2211 ty = _mm_mul_ps(fscal,dy00);
2212 tz = _mm_mul_ps(fscal,dz00);
2214 /* Update vectorial force */
2215 fix0 = _mm_add_ps(fix0,tx);
2216 fiy0 = _mm_add_ps(fiy0,ty);
2217 fiz0 = _mm_add_ps(fiz0,tz);
2219 fjx0 = _mm_add_ps(fjx0,tx);
2220 fjy0 = _mm_add_ps(fjy0,ty);
2221 fjz0 = _mm_add_ps(fjz0,tz);
2223 /**************************
2224 * CALCULATE INTERACTIONS *
2225 **************************/
2227 r11 = _mm_mul_ps(rsq11,rinv11);
2228 r11 = _mm_andnot_ps(dummy_mask,r11);
2230 /* Calculate table index by multiplying r with table scale and truncate to integer */
2231 rt = _mm_mul_ps(r11,vftabscale);
2232 vfitab = _mm_cvttps_epi32(rt);
2233 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2234 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2236 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2237 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2238 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2239 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2240 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2241 _MM_TRANSPOSE4_PS(Y,F,G,H);
2242 Heps = _mm_mul_ps(vfeps,H);
2243 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2244 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2245 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2249 fscal = _mm_andnot_ps(dummy_mask,fscal);
2251 /* Calculate temporary vectorial force */
2252 tx = _mm_mul_ps(fscal,dx11);
2253 ty = _mm_mul_ps(fscal,dy11);
2254 tz = _mm_mul_ps(fscal,dz11);
2256 /* Update vectorial force */
2257 fix1 = _mm_add_ps(fix1,tx);
2258 fiy1 = _mm_add_ps(fiy1,ty);
2259 fiz1 = _mm_add_ps(fiz1,tz);
2261 fjx1 = _mm_add_ps(fjx1,tx);
2262 fjy1 = _mm_add_ps(fjy1,ty);
2263 fjz1 = _mm_add_ps(fjz1,tz);
2265 /**************************
2266 * CALCULATE INTERACTIONS *
2267 **************************/
2269 r12 = _mm_mul_ps(rsq12,rinv12);
2270 r12 = _mm_andnot_ps(dummy_mask,r12);
2272 /* Calculate table index by multiplying r with table scale and truncate to integer */
2273 rt = _mm_mul_ps(r12,vftabscale);
2274 vfitab = _mm_cvttps_epi32(rt);
2275 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2276 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2278 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2279 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2280 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2281 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2282 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2283 _MM_TRANSPOSE4_PS(Y,F,G,H);
2284 Heps = _mm_mul_ps(vfeps,H);
2285 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2286 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2287 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2291 fscal = _mm_andnot_ps(dummy_mask,fscal);
2293 /* Calculate temporary vectorial force */
2294 tx = _mm_mul_ps(fscal,dx12);
2295 ty = _mm_mul_ps(fscal,dy12);
2296 tz = _mm_mul_ps(fscal,dz12);
2298 /* Update vectorial force */
2299 fix1 = _mm_add_ps(fix1,tx);
2300 fiy1 = _mm_add_ps(fiy1,ty);
2301 fiz1 = _mm_add_ps(fiz1,tz);
2303 fjx2 = _mm_add_ps(fjx2,tx);
2304 fjy2 = _mm_add_ps(fjy2,ty);
2305 fjz2 = _mm_add_ps(fjz2,tz);
2307 /**************************
2308 * CALCULATE INTERACTIONS *
2309 **************************/
2311 r13 = _mm_mul_ps(rsq13,rinv13);
2312 r13 = _mm_andnot_ps(dummy_mask,r13);
2314 /* Calculate table index by multiplying r with table scale and truncate to integer */
2315 rt = _mm_mul_ps(r13,vftabscale);
2316 vfitab = _mm_cvttps_epi32(rt);
2317 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2318 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2320 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2321 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2322 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2323 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2324 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2325 _MM_TRANSPOSE4_PS(Y,F,G,H);
2326 Heps = _mm_mul_ps(vfeps,H);
2327 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2328 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2329 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2333 fscal = _mm_andnot_ps(dummy_mask,fscal);
2335 /* Calculate temporary vectorial force */
2336 tx = _mm_mul_ps(fscal,dx13);
2337 ty = _mm_mul_ps(fscal,dy13);
2338 tz = _mm_mul_ps(fscal,dz13);
2340 /* Update vectorial force */
2341 fix1 = _mm_add_ps(fix1,tx);
2342 fiy1 = _mm_add_ps(fiy1,ty);
2343 fiz1 = _mm_add_ps(fiz1,tz);
2345 fjx3 = _mm_add_ps(fjx3,tx);
2346 fjy3 = _mm_add_ps(fjy3,ty);
2347 fjz3 = _mm_add_ps(fjz3,tz);
2349 /**************************
2350 * CALCULATE INTERACTIONS *
2351 **************************/
2353 r21 = _mm_mul_ps(rsq21,rinv21);
2354 r21 = _mm_andnot_ps(dummy_mask,r21);
2356 /* Calculate table index by multiplying r with table scale and truncate to integer */
2357 rt = _mm_mul_ps(r21,vftabscale);
2358 vfitab = _mm_cvttps_epi32(rt);
2359 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2360 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2363 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2364 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2365 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2366 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2367 _MM_TRANSPOSE4_PS(Y,F,G,H);
2368 Heps = _mm_mul_ps(vfeps,H);
2369 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2370 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2371 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2375 fscal = _mm_andnot_ps(dummy_mask,fscal);
2377 /* Calculate temporary vectorial force */
2378 tx = _mm_mul_ps(fscal,dx21);
2379 ty = _mm_mul_ps(fscal,dy21);
2380 tz = _mm_mul_ps(fscal,dz21);
2382 /* Update vectorial force */
2383 fix2 = _mm_add_ps(fix2,tx);
2384 fiy2 = _mm_add_ps(fiy2,ty);
2385 fiz2 = _mm_add_ps(fiz2,tz);
2387 fjx1 = _mm_add_ps(fjx1,tx);
2388 fjy1 = _mm_add_ps(fjy1,ty);
2389 fjz1 = _mm_add_ps(fjz1,tz);
2391 /**************************
2392 * CALCULATE INTERACTIONS *
2393 **************************/
2395 r22 = _mm_mul_ps(rsq22,rinv22);
2396 r22 = _mm_andnot_ps(dummy_mask,r22);
2398 /* Calculate table index by multiplying r with table scale and truncate to integer */
2399 rt = _mm_mul_ps(r22,vftabscale);
2400 vfitab = _mm_cvttps_epi32(rt);
2401 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2402 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2404 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2405 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2406 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2407 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2408 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2409 _MM_TRANSPOSE4_PS(Y,F,G,H);
2410 Heps = _mm_mul_ps(vfeps,H);
2411 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2412 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2413 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2417 fscal = _mm_andnot_ps(dummy_mask,fscal);
2419 /* Calculate temporary vectorial force */
2420 tx = _mm_mul_ps(fscal,dx22);
2421 ty = _mm_mul_ps(fscal,dy22);
2422 tz = _mm_mul_ps(fscal,dz22);
2424 /* Update vectorial force */
2425 fix2 = _mm_add_ps(fix2,tx);
2426 fiy2 = _mm_add_ps(fiy2,ty);
2427 fiz2 = _mm_add_ps(fiz2,tz);
2429 fjx2 = _mm_add_ps(fjx2,tx);
2430 fjy2 = _mm_add_ps(fjy2,ty);
2431 fjz2 = _mm_add_ps(fjz2,tz);
2433 /**************************
2434 * CALCULATE INTERACTIONS *
2435 **************************/
2437 r23 = _mm_mul_ps(rsq23,rinv23);
2438 r23 = _mm_andnot_ps(dummy_mask,r23);
2440 /* Calculate table index by multiplying r with table scale and truncate to integer */
2441 rt = _mm_mul_ps(r23,vftabscale);
2442 vfitab = _mm_cvttps_epi32(rt);
2443 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2444 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2446 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2447 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2448 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2449 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2450 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2451 _MM_TRANSPOSE4_PS(Y,F,G,H);
2452 Heps = _mm_mul_ps(vfeps,H);
2453 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2454 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2455 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2459 fscal = _mm_andnot_ps(dummy_mask,fscal);
2461 /* Calculate temporary vectorial force */
2462 tx = _mm_mul_ps(fscal,dx23);
2463 ty = _mm_mul_ps(fscal,dy23);
2464 tz = _mm_mul_ps(fscal,dz23);
2466 /* Update vectorial force */
2467 fix2 = _mm_add_ps(fix2,tx);
2468 fiy2 = _mm_add_ps(fiy2,ty);
2469 fiz2 = _mm_add_ps(fiz2,tz);
2471 fjx3 = _mm_add_ps(fjx3,tx);
2472 fjy3 = _mm_add_ps(fjy3,ty);
2473 fjz3 = _mm_add_ps(fjz3,tz);
2475 /**************************
2476 * CALCULATE INTERACTIONS *
2477 **************************/
2479 r31 = _mm_mul_ps(rsq31,rinv31);
2480 r31 = _mm_andnot_ps(dummy_mask,r31);
2482 /* Calculate table index by multiplying r with table scale and truncate to integer */
2483 rt = _mm_mul_ps(r31,vftabscale);
2484 vfitab = _mm_cvttps_epi32(rt);
2485 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2486 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2488 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2489 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2490 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2491 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2492 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2493 _MM_TRANSPOSE4_PS(Y,F,G,H);
2494 Heps = _mm_mul_ps(vfeps,H);
2495 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2496 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2497 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2501 fscal = _mm_andnot_ps(dummy_mask,fscal);
2503 /* Calculate temporary vectorial force */
2504 tx = _mm_mul_ps(fscal,dx31);
2505 ty = _mm_mul_ps(fscal,dy31);
2506 tz = _mm_mul_ps(fscal,dz31);
2508 /* Update vectorial force */
2509 fix3 = _mm_add_ps(fix3,tx);
2510 fiy3 = _mm_add_ps(fiy3,ty);
2511 fiz3 = _mm_add_ps(fiz3,tz);
2513 fjx1 = _mm_add_ps(fjx1,tx);
2514 fjy1 = _mm_add_ps(fjy1,ty);
2515 fjz1 = _mm_add_ps(fjz1,tz);
2517 /**************************
2518 * CALCULATE INTERACTIONS *
2519 **************************/
2521 r32 = _mm_mul_ps(rsq32,rinv32);
2522 r32 = _mm_andnot_ps(dummy_mask,r32);
2524 /* Calculate table index by multiplying r with table scale and truncate to integer */
2525 rt = _mm_mul_ps(r32,vftabscale);
2526 vfitab = _mm_cvttps_epi32(rt);
2527 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2528 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2530 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2531 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2532 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2533 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2534 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2535 _MM_TRANSPOSE4_PS(Y,F,G,H);
2536 Heps = _mm_mul_ps(vfeps,H);
2537 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2538 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2539 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2543 fscal = _mm_andnot_ps(dummy_mask,fscal);
2545 /* Calculate temporary vectorial force */
2546 tx = _mm_mul_ps(fscal,dx32);
2547 ty = _mm_mul_ps(fscal,dy32);
2548 tz = _mm_mul_ps(fscal,dz32);
2550 /* Update vectorial force */
2551 fix3 = _mm_add_ps(fix3,tx);
2552 fiy3 = _mm_add_ps(fiy3,ty);
2553 fiz3 = _mm_add_ps(fiz3,tz);
2555 fjx2 = _mm_add_ps(fjx2,tx);
2556 fjy2 = _mm_add_ps(fjy2,ty);
2557 fjz2 = _mm_add_ps(fjz2,tz);
2559 /**************************
2560 * CALCULATE INTERACTIONS *
2561 **************************/
2563 r33 = _mm_mul_ps(rsq33,rinv33);
2564 r33 = _mm_andnot_ps(dummy_mask,r33);
2566 /* Calculate table index by multiplying r with table scale and truncate to integer */
2567 rt = _mm_mul_ps(r33,vftabscale);
2568 vfitab = _mm_cvttps_epi32(rt);
2569 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2570 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2572 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2573 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2574 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2575 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2576 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2577 _MM_TRANSPOSE4_PS(Y,F,G,H);
2578 Heps = _mm_mul_ps(vfeps,H);
2579 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2580 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2581 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2585 fscal = _mm_andnot_ps(dummy_mask,fscal);
2587 /* Calculate temporary vectorial force */
2588 tx = _mm_mul_ps(fscal,dx33);
2589 ty = _mm_mul_ps(fscal,dy33);
2590 tz = _mm_mul_ps(fscal,dz33);
2592 /* Update vectorial force */
2593 fix3 = _mm_add_ps(fix3,tx);
2594 fiy3 = _mm_add_ps(fiy3,ty);
2595 fiz3 = _mm_add_ps(fiz3,tz);
2597 fjx3 = _mm_add_ps(fjx3,tx);
2598 fjy3 = _mm_add_ps(fjy3,ty);
2599 fjz3 = _mm_add_ps(fjz3,tz);
2601 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2602 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2603 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2604 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2606 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2607 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2608 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2610 /* Inner loop uses 412 flops */
2613 /* End of innermost loop */
2615 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2616 f+i_coord_offset,fshift+i_shift_offset);
2618 /* Increment number of inner iterations */
2619 inneriter += j_index_end - j_index_start;
2621 /* Outer loop uses 24 flops */
2624 /* Increment number of outer iterations */
2627 /* Update outer/inner flops */
2629 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*412);