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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
119 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
120 real rswitch_scalar,d_scalar;
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 krf = _mm_set1_ps(fr->ic->k_rf);
139 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
140 crf = _mm_set1_ps(fr->ic->c_rf);
141 nvdwtype = fr->ntype;
143 vdwtype = mdatoms->typeA;
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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
169 rcutoff_scalar = fr->rcoulomb;
170 rcutoff = _mm_set1_ps(rcutoff_scalar);
171 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
173 rswitch_scalar = fr->rvdw_switch;
174 rswitch = _mm_set1_ps(rswitch_scalar);
175 /* Setup switch parameters */
176 d_scalar = rcutoff_scalar-rswitch_scalar;
177 d = _mm_set1_ps(d_scalar);
178 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
179 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
180 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
181 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
182 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
183 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
185 /* Avoid stupid compiler warnings */
186 jnrA = jnrB = jnrC = jnrD = 0;
195 for(iidx=0;iidx<4*DIM;iidx++)
200 /* Start outer loop over neighborlists */
201 for(iidx=0; iidx<nri; iidx++)
203 /* Load shift vector for this list */
204 i_shift_offset = DIM*shiftidx[iidx];
206 /* Load limits for loop over neighbors */
207 j_index_start = jindex[iidx];
208 j_index_end = jindex[iidx+1];
210 /* Get outer coordinate index */
212 i_coord_offset = DIM*inr;
214 /* Load i particle coords and add shift vector */
215 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
216 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
218 fix0 = _mm_setzero_ps();
219 fiy0 = _mm_setzero_ps();
220 fiz0 = _mm_setzero_ps();
221 fix1 = _mm_setzero_ps();
222 fiy1 = _mm_setzero_ps();
223 fiz1 = _mm_setzero_ps();
224 fix2 = _mm_setzero_ps();
225 fiy2 = _mm_setzero_ps();
226 fiz2 = _mm_setzero_ps();
227 fix3 = _mm_setzero_ps();
228 fiy3 = _mm_setzero_ps();
229 fiz3 = _mm_setzero_ps();
231 /* Reset potential sums */
232 velecsum = _mm_setzero_ps();
233 vvdwsum = _mm_setzero_ps();
235 /* Start inner kernel loop */
236 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
239 /* Get j neighbor index, and coordinate index */
244 j_coord_offsetA = DIM*jnrA;
245 j_coord_offsetB = DIM*jnrB;
246 j_coord_offsetC = DIM*jnrC;
247 j_coord_offsetD = DIM*jnrD;
249 /* load j atom coordinates */
250 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
251 x+j_coord_offsetC,x+j_coord_offsetD,
252 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
253 &jy2,&jz2,&jx3,&jy3,&jz3);
255 /* Calculate displacement vector */
256 dx00 = _mm_sub_ps(ix0,jx0);
257 dy00 = _mm_sub_ps(iy0,jy0);
258 dz00 = _mm_sub_ps(iz0,jz0);
259 dx11 = _mm_sub_ps(ix1,jx1);
260 dy11 = _mm_sub_ps(iy1,jy1);
261 dz11 = _mm_sub_ps(iz1,jz1);
262 dx12 = _mm_sub_ps(ix1,jx2);
263 dy12 = _mm_sub_ps(iy1,jy2);
264 dz12 = _mm_sub_ps(iz1,jz2);
265 dx13 = _mm_sub_ps(ix1,jx3);
266 dy13 = _mm_sub_ps(iy1,jy3);
267 dz13 = _mm_sub_ps(iz1,jz3);
268 dx21 = _mm_sub_ps(ix2,jx1);
269 dy21 = _mm_sub_ps(iy2,jy1);
270 dz21 = _mm_sub_ps(iz2,jz1);
271 dx22 = _mm_sub_ps(ix2,jx2);
272 dy22 = _mm_sub_ps(iy2,jy2);
273 dz22 = _mm_sub_ps(iz2,jz2);
274 dx23 = _mm_sub_ps(ix2,jx3);
275 dy23 = _mm_sub_ps(iy2,jy3);
276 dz23 = _mm_sub_ps(iz2,jz3);
277 dx31 = _mm_sub_ps(ix3,jx1);
278 dy31 = _mm_sub_ps(iy3,jy1);
279 dz31 = _mm_sub_ps(iz3,jz1);
280 dx32 = _mm_sub_ps(ix3,jx2);
281 dy32 = _mm_sub_ps(iy3,jy2);
282 dz32 = _mm_sub_ps(iz3,jz2);
283 dx33 = _mm_sub_ps(ix3,jx3);
284 dy33 = _mm_sub_ps(iy3,jy3);
285 dz33 = _mm_sub_ps(iz3,jz3);
287 /* Calculate squared distance and things based on it */
288 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
289 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
290 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
291 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
292 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
293 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
294 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
295 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
296 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
297 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
299 rinv00 = gmx_mm_invsqrt_ps(rsq00);
300 rinv11 = gmx_mm_invsqrt_ps(rsq11);
301 rinv12 = gmx_mm_invsqrt_ps(rsq12);
302 rinv13 = gmx_mm_invsqrt_ps(rsq13);
303 rinv21 = gmx_mm_invsqrt_ps(rsq21);
304 rinv22 = gmx_mm_invsqrt_ps(rsq22);
305 rinv23 = gmx_mm_invsqrt_ps(rsq23);
306 rinv31 = gmx_mm_invsqrt_ps(rsq31);
307 rinv32 = gmx_mm_invsqrt_ps(rsq32);
308 rinv33 = gmx_mm_invsqrt_ps(rsq33);
310 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
311 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
312 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
313 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
314 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
315 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
316 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
317 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
318 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
319 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
321 fjx0 = _mm_setzero_ps();
322 fjy0 = _mm_setzero_ps();
323 fjz0 = _mm_setzero_ps();
324 fjx1 = _mm_setzero_ps();
325 fjy1 = _mm_setzero_ps();
326 fjz1 = _mm_setzero_ps();
327 fjx2 = _mm_setzero_ps();
328 fjy2 = _mm_setzero_ps();
329 fjz2 = _mm_setzero_ps();
330 fjx3 = _mm_setzero_ps();
331 fjy3 = _mm_setzero_ps();
332 fjz3 = _mm_setzero_ps();
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 if (gmx_mm_any_lt(rsq00,rcutoff2))
341 r00 = _mm_mul_ps(rsq00,rinv00);
343 /* LENNARD-JONES DISPERSION/REPULSION */
345 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
346 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
347 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
348 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
349 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
351 d = _mm_sub_ps(r00,rswitch);
352 d = _mm_max_ps(d,_mm_setzero_ps());
353 d2 = _mm_mul_ps(d,d);
354 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
356 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
358 /* Evaluate switch function */
359 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
360 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
361 vvdw = _mm_mul_ps(vvdw,sw);
362 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 vvdw = _mm_and_ps(vvdw,cutoff_mask);
366 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
370 fscal = _mm_and_ps(fscal,cutoff_mask);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_ps(fscal,dx00);
374 ty = _mm_mul_ps(fscal,dy00);
375 tz = _mm_mul_ps(fscal,dz00);
377 /* Update vectorial force */
378 fix0 = _mm_add_ps(fix0,tx);
379 fiy0 = _mm_add_ps(fiy0,ty);
380 fiz0 = _mm_add_ps(fiz0,tz);
382 fjx0 = _mm_add_ps(fjx0,tx);
383 fjy0 = _mm_add_ps(fjy0,ty);
384 fjz0 = _mm_add_ps(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 if (gmx_mm_any_lt(rsq11,rcutoff2))
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
397 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
399 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velec = _mm_and_ps(velec,cutoff_mask);
403 velecsum = _mm_add_ps(velecsum,velec);
407 fscal = _mm_and_ps(fscal,cutoff_mask);
409 /* Calculate temporary vectorial force */
410 tx = _mm_mul_ps(fscal,dx11);
411 ty = _mm_mul_ps(fscal,dy11);
412 tz = _mm_mul_ps(fscal,dz11);
414 /* Update vectorial force */
415 fix1 = _mm_add_ps(fix1,tx);
416 fiy1 = _mm_add_ps(fiy1,ty);
417 fiz1 = _mm_add_ps(fiz1,tz);
419 fjx1 = _mm_add_ps(fjx1,tx);
420 fjy1 = _mm_add_ps(fjy1,ty);
421 fjz1 = _mm_add_ps(fjz1,tz);
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 if (gmx_mm_any_lt(rsq12,rcutoff2))
432 /* REACTION-FIELD ELECTROSTATICS */
433 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
434 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
436 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velec = _mm_and_ps(velec,cutoff_mask);
440 velecsum = _mm_add_ps(velecsum,velec);
444 fscal = _mm_and_ps(fscal,cutoff_mask);
446 /* Calculate temporary vectorial force */
447 tx = _mm_mul_ps(fscal,dx12);
448 ty = _mm_mul_ps(fscal,dy12);
449 tz = _mm_mul_ps(fscal,dz12);
451 /* Update vectorial force */
452 fix1 = _mm_add_ps(fix1,tx);
453 fiy1 = _mm_add_ps(fiy1,ty);
454 fiz1 = _mm_add_ps(fiz1,tz);
456 fjx2 = _mm_add_ps(fjx2,tx);
457 fjy2 = _mm_add_ps(fjy2,ty);
458 fjz2 = _mm_add_ps(fjz2,tz);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 if (gmx_mm_any_lt(rsq13,rcutoff2))
469 /* REACTION-FIELD ELECTROSTATICS */
470 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
471 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
473 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velec = _mm_and_ps(velec,cutoff_mask);
477 velecsum = _mm_add_ps(velecsum,velec);
481 fscal = _mm_and_ps(fscal,cutoff_mask);
483 /* Calculate temporary vectorial force */
484 tx = _mm_mul_ps(fscal,dx13);
485 ty = _mm_mul_ps(fscal,dy13);
486 tz = _mm_mul_ps(fscal,dz13);
488 /* Update vectorial force */
489 fix1 = _mm_add_ps(fix1,tx);
490 fiy1 = _mm_add_ps(fiy1,ty);
491 fiz1 = _mm_add_ps(fiz1,tz);
493 fjx3 = _mm_add_ps(fjx3,tx);
494 fjy3 = _mm_add_ps(fjy3,ty);
495 fjz3 = _mm_add_ps(fjz3,tz);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 if (gmx_mm_any_lt(rsq21,rcutoff2))
506 /* REACTION-FIELD ELECTROSTATICS */
507 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
508 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
510 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velec = _mm_and_ps(velec,cutoff_mask);
514 velecsum = _mm_add_ps(velecsum,velec);
518 fscal = _mm_and_ps(fscal,cutoff_mask);
520 /* Calculate temporary vectorial force */
521 tx = _mm_mul_ps(fscal,dx21);
522 ty = _mm_mul_ps(fscal,dy21);
523 tz = _mm_mul_ps(fscal,dz21);
525 /* Update vectorial force */
526 fix2 = _mm_add_ps(fix2,tx);
527 fiy2 = _mm_add_ps(fiy2,ty);
528 fiz2 = _mm_add_ps(fiz2,tz);
530 fjx1 = _mm_add_ps(fjx1,tx);
531 fjy1 = _mm_add_ps(fjy1,ty);
532 fjz1 = _mm_add_ps(fjz1,tz);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 if (gmx_mm_any_lt(rsq22,rcutoff2))
543 /* REACTION-FIELD ELECTROSTATICS */
544 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
545 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
547 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velec = _mm_and_ps(velec,cutoff_mask);
551 velecsum = _mm_add_ps(velecsum,velec);
555 fscal = _mm_and_ps(fscal,cutoff_mask);
557 /* Calculate temporary vectorial force */
558 tx = _mm_mul_ps(fscal,dx22);
559 ty = _mm_mul_ps(fscal,dy22);
560 tz = _mm_mul_ps(fscal,dz22);
562 /* Update vectorial force */
563 fix2 = _mm_add_ps(fix2,tx);
564 fiy2 = _mm_add_ps(fiy2,ty);
565 fiz2 = _mm_add_ps(fiz2,tz);
567 fjx2 = _mm_add_ps(fjx2,tx);
568 fjy2 = _mm_add_ps(fjy2,ty);
569 fjz2 = _mm_add_ps(fjz2,tz);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 if (gmx_mm_any_lt(rsq23,rcutoff2))
580 /* REACTION-FIELD ELECTROSTATICS */
581 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
582 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
584 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 velec = _mm_and_ps(velec,cutoff_mask);
588 velecsum = _mm_add_ps(velecsum,velec);
592 fscal = _mm_and_ps(fscal,cutoff_mask);
594 /* Calculate temporary vectorial force */
595 tx = _mm_mul_ps(fscal,dx23);
596 ty = _mm_mul_ps(fscal,dy23);
597 tz = _mm_mul_ps(fscal,dz23);
599 /* Update vectorial force */
600 fix2 = _mm_add_ps(fix2,tx);
601 fiy2 = _mm_add_ps(fiy2,ty);
602 fiz2 = _mm_add_ps(fiz2,tz);
604 fjx3 = _mm_add_ps(fjx3,tx);
605 fjy3 = _mm_add_ps(fjy3,ty);
606 fjz3 = _mm_add_ps(fjz3,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 if (gmx_mm_any_lt(rsq31,rcutoff2))
617 /* REACTION-FIELD ELECTROSTATICS */
618 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
619 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
621 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm_and_ps(velec,cutoff_mask);
625 velecsum = _mm_add_ps(velecsum,velec);
629 fscal = _mm_and_ps(fscal,cutoff_mask);
631 /* Calculate temporary vectorial force */
632 tx = _mm_mul_ps(fscal,dx31);
633 ty = _mm_mul_ps(fscal,dy31);
634 tz = _mm_mul_ps(fscal,dz31);
636 /* Update vectorial force */
637 fix3 = _mm_add_ps(fix3,tx);
638 fiy3 = _mm_add_ps(fiy3,ty);
639 fiz3 = _mm_add_ps(fiz3,tz);
641 fjx1 = _mm_add_ps(fjx1,tx);
642 fjy1 = _mm_add_ps(fjy1,ty);
643 fjz1 = _mm_add_ps(fjz1,tz);
647 /**************************
648 * CALCULATE INTERACTIONS *
649 **************************/
651 if (gmx_mm_any_lt(rsq32,rcutoff2))
654 /* REACTION-FIELD ELECTROSTATICS */
655 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
656 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
658 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velec = _mm_and_ps(velec,cutoff_mask);
662 velecsum = _mm_add_ps(velecsum,velec);
666 fscal = _mm_and_ps(fscal,cutoff_mask);
668 /* Calculate temporary vectorial force */
669 tx = _mm_mul_ps(fscal,dx32);
670 ty = _mm_mul_ps(fscal,dy32);
671 tz = _mm_mul_ps(fscal,dz32);
673 /* Update vectorial force */
674 fix3 = _mm_add_ps(fix3,tx);
675 fiy3 = _mm_add_ps(fiy3,ty);
676 fiz3 = _mm_add_ps(fiz3,tz);
678 fjx2 = _mm_add_ps(fjx2,tx);
679 fjy2 = _mm_add_ps(fjy2,ty);
680 fjz2 = _mm_add_ps(fjz2,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 if (gmx_mm_any_lt(rsq33,rcutoff2))
691 /* REACTION-FIELD ELECTROSTATICS */
692 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
693 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
695 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _mm_and_ps(velec,cutoff_mask);
699 velecsum = _mm_add_ps(velecsum,velec);
703 fscal = _mm_and_ps(fscal,cutoff_mask);
705 /* Calculate temporary vectorial force */
706 tx = _mm_mul_ps(fscal,dx33);
707 ty = _mm_mul_ps(fscal,dy33);
708 tz = _mm_mul_ps(fscal,dz33);
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 fjx3 = _mm_add_ps(fjx3,tx);
716 fjy3 = _mm_add_ps(fjy3,ty);
717 fjz3 = _mm_add_ps(fjz3,tz);
721 fjptrA = f+j_coord_offsetA;
722 fjptrB = f+j_coord_offsetB;
723 fjptrC = f+j_coord_offsetC;
724 fjptrD = f+j_coord_offsetD;
726 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
727 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
728 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
730 /* Inner loop uses 386 flops */
736 /* Get j neighbor index, and coordinate index */
737 jnrlistA = jjnr[jidx];
738 jnrlistB = jjnr[jidx+1];
739 jnrlistC = jjnr[jidx+2];
740 jnrlistD = jjnr[jidx+3];
741 /* Sign of each element will be negative for non-real atoms.
742 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
743 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
745 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
746 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
747 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
748 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
749 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
750 j_coord_offsetA = DIM*jnrA;
751 j_coord_offsetB = DIM*jnrB;
752 j_coord_offsetC = DIM*jnrC;
753 j_coord_offsetD = DIM*jnrD;
755 /* load j atom coordinates */
756 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
757 x+j_coord_offsetC,x+j_coord_offsetD,
758 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
759 &jy2,&jz2,&jx3,&jy3,&jz3);
761 /* Calculate displacement vector */
762 dx00 = _mm_sub_ps(ix0,jx0);
763 dy00 = _mm_sub_ps(iy0,jy0);
764 dz00 = _mm_sub_ps(iz0,jz0);
765 dx11 = _mm_sub_ps(ix1,jx1);
766 dy11 = _mm_sub_ps(iy1,jy1);
767 dz11 = _mm_sub_ps(iz1,jz1);
768 dx12 = _mm_sub_ps(ix1,jx2);
769 dy12 = _mm_sub_ps(iy1,jy2);
770 dz12 = _mm_sub_ps(iz1,jz2);
771 dx13 = _mm_sub_ps(ix1,jx3);
772 dy13 = _mm_sub_ps(iy1,jy3);
773 dz13 = _mm_sub_ps(iz1,jz3);
774 dx21 = _mm_sub_ps(ix2,jx1);
775 dy21 = _mm_sub_ps(iy2,jy1);
776 dz21 = _mm_sub_ps(iz2,jz1);
777 dx22 = _mm_sub_ps(ix2,jx2);
778 dy22 = _mm_sub_ps(iy2,jy2);
779 dz22 = _mm_sub_ps(iz2,jz2);
780 dx23 = _mm_sub_ps(ix2,jx3);
781 dy23 = _mm_sub_ps(iy2,jy3);
782 dz23 = _mm_sub_ps(iz2,jz3);
783 dx31 = _mm_sub_ps(ix3,jx1);
784 dy31 = _mm_sub_ps(iy3,jy1);
785 dz31 = _mm_sub_ps(iz3,jz1);
786 dx32 = _mm_sub_ps(ix3,jx2);
787 dy32 = _mm_sub_ps(iy3,jy2);
788 dz32 = _mm_sub_ps(iz3,jz2);
789 dx33 = _mm_sub_ps(ix3,jx3);
790 dy33 = _mm_sub_ps(iy3,jy3);
791 dz33 = _mm_sub_ps(iz3,jz3);
793 /* Calculate squared distance and things based on it */
794 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
795 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
796 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
797 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
798 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
799 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
800 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
801 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
802 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
803 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
805 rinv00 = gmx_mm_invsqrt_ps(rsq00);
806 rinv11 = gmx_mm_invsqrt_ps(rsq11);
807 rinv12 = gmx_mm_invsqrt_ps(rsq12);
808 rinv13 = gmx_mm_invsqrt_ps(rsq13);
809 rinv21 = gmx_mm_invsqrt_ps(rsq21);
810 rinv22 = gmx_mm_invsqrt_ps(rsq22);
811 rinv23 = gmx_mm_invsqrt_ps(rsq23);
812 rinv31 = gmx_mm_invsqrt_ps(rsq31);
813 rinv32 = gmx_mm_invsqrt_ps(rsq32);
814 rinv33 = gmx_mm_invsqrt_ps(rsq33);
816 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
817 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
818 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
819 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
820 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
821 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
822 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
823 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
824 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
825 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
827 fjx0 = _mm_setzero_ps();
828 fjy0 = _mm_setzero_ps();
829 fjz0 = _mm_setzero_ps();
830 fjx1 = _mm_setzero_ps();
831 fjy1 = _mm_setzero_ps();
832 fjz1 = _mm_setzero_ps();
833 fjx2 = _mm_setzero_ps();
834 fjy2 = _mm_setzero_ps();
835 fjz2 = _mm_setzero_ps();
836 fjx3 = _mm_setzero_ps();
837 fjy3 = _mm_setzero_ps();
838 fjz3 = _mm_setzero_ps();
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 if (gmx_mm_any_lt(rsq00,rcutoff2))
847 r00 = _mm_mul_ps(rsq00,rinv00);
848 r00 = _mm_andnot_ps(dummy_mask,r00);
850 /* LENNARD-JONES DISPERSION/REPULSION */
852 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
853 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
854 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
855 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
856 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
858 d = _mm_sub_ps(r00,rswitch);
859 d = _mm_max_ps(d,_mm_setzero_ps());
860 d2 = _mm_mul_ps(d,d);
861 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
863 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
865 /* Evaluate switch function */
866 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
867 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
868 vvdw = _mm_mul_ps(vvdw,sw);
869 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
871 /* Update potential sum for this i atom from the interaction with this j atom. */
872 vvdw = _mm_and_ps(vvdw,cutoff_mask);
873 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
874 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
878 fscal = _mm_and_ps(fscal,cutoff_mask);
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_ps(fscal,dx00);
884 ty = _mm_mul_ps(fscal,dy00);
885 tz = _mm_mul_ps(fscal,dz00);
887 /* Update vectorial force */
888 fix0 = _mm_add_ps(fix0,tx);
889 fiy0 = _mm_add_ps(fiy0,ty);
890 fiz0 = _mm_add_ps(fiz0,tz);
892 fjx0 = _mm_add_ps(fjx0,tx);
893 fjy0 = _mm_add_ps(fjy0,ty);
894 fjz0 = _mm_add_ps(fjz0,tz);
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
902 if (gmx_mm_any_lt(rsq11,rcutoff2))
905 /* REACTION-FIELD ELECTROSTATICS */
906 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
907 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
909 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_and_ps(velec,cutoff_mask);
913 velec = _mm_andnot_ps(dummy_mask,velec);
914 velecsum = _mm_add_ps(velecsum,velec);
918 fscal = _mm_and_ps(fscal,cutoff_mask);
920 fscal = _mm_andnot_ps(dummy_mask,fscal);
922 /* Calculate temporary vectorial force */
923 tx = _mm_mul_ps(fscal,dx11);
924 ty = _mm_mul_ps(fscal,dy11);
925 tz = _mm_mul_ps(fscal,dz11);
927 /* Update vectorial force */
928 fix1 = _mm_add_ps(fix1,tx);
929 fiy1 = _mm_add_ps(fiy1,ty);
930 fiz1 = _mm_add_ps(fiz1,tz);
932 fjx1 = _mm_add_ps(fjx1,tx);
933 fjy1 = _mm_add_ps(fjy1,ty);
934 fjz1 = _mm_add_ps(fjz1,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 if (gmx_mm_any_lt(rsq12,rcutoff2))
945 /* REACTION-FIELD ELECTROSTATICS */
946 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
947 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
949 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_and_ps(velec,cutoff_mask);
953 velec = _mm_andnot_ps(dummy_mask,velec);
954 velecsum = _mm_add_ps(velecsum,velec);
958 fscal = _mm_and_ps(fscal,cutoff_mask);
960 fscal = _mm_andnot_ps(dummy_mask,fscal);
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_ps(fscal,dx12);
964 ty = _mm_mul_ps(fscal,dy12);
965 tz = _mm_mul_ps(fscal,dz12);
967 /* Update vectorial force */
968 fix1 = _mm_add_ps(fix1,tx);
969 fiy1 = _mm_add_ps(fiy1,ty);
970 fiz1 = _mm_add_ps(fiz1,tz);
972 fjx2 = _mm_add_ps(fjx2,tx);
973 fjy2 = _mm_add_ps(fjy2,ty);
974 fjz2 = _mm_add_ps(fjz2,tz);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 if (gmx_mm_any_lt(rsq13,rcutoff2))
985 /* REACTION-FIELD ELECTROSTATICS */
986 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
987 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
989 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
991 /* Update potential sum for this i atom from the interaction with this j atom. */
992 velec = _mm_and_ps(velec,cutoff_mask);
993 velec = _mm_andnot_ps(dummy_mask,velec);
994 velecsum = _mm_add_ps(velecsum,velec);
998 fscal = _mm_and_ps(fscal,cutoff_mask);
1000 fscal = _mm_andnot_ps(dummy_mask,fscal);
1002 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_ps(fscal,dx13);
1004 ty = _mm_mul_ps(fscal,dy13);
1005 tz = _mm_mul_ps(fscal,dz13);
1007 /* Update vectorial force */
1008 fix1 = _mm_add_ps(fix1,tx);
1009 fiy1 = _mm_add_ps(fiy1,ty);
1010 fiz1 = _mm_add_ps(fiz1,tz);
1012 fjx3 = _mm_add_ps(fjx3,tx);
1013 fjy3 = _mm_add_ps(fjy3,ty);
1014 fjz3 = _mm_add_ps(fjz3,tz);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 if (gmx_mm_any_lt(rsq21,rcutoff2))
1025 /* REACTION-FIELD ELECTROSTATICS */
1026 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1027 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1029 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1031 /* Update potential sum for this i atom from the interaction with this j atom. */
1032 velec = _mm_and_ps(velec,cutoff_mask);
1033 velec = _mm_andnot_ps(dummy_mask,velec);
1034 velecsum = _mm_add_ps(velecsum,velec);
1038 fscal = _mm_and_ps(fscal,cutoff_mask);
1040 fscal = _mm_andnot_ps(dummy_mask,fscal);
1042 /* Calculate temporary vectorial force */
1043 tx = _mm_mul_ps(fscal,dx21);
1044 ty = _mm_mul_ps(fscal,dy21);
1045 tz = _mm_mul_ps(fscal,dz21);
1047 /* Update vectorial force */
1048 fix2 = _mm_add_ps(fix2,tx);
1049 fiy2 = _mm_add_ps(fiy2,ty);
1050 fiz2 = _mm_add_ps(fiz2,tz);
1052 fjx1 = _mm_add_ps(fjx1,tx);
1053 fjy1 = _mm_add_ps(fjy1,ty);
1054 fjz1 = _mm_add_ps(fjz1,tz);
1058 /**************************
1059 * CALCULATE INTERACTIONS *
1060 **************************/
1062 if (gmx_mm_any_lt(rsq22,rcutoff2))
1065 /* REACTION-FIELD ELECTROSTATICS */
1066 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1067 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1069 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1071 /* Update potential sum for this i atom from the interaction with this j atom. */
1072 velec = _mm_and_ps(velec,cutoff_mask);
1073 velec = _mm_andnot_ps(dummy_mask,velec);
1074 velecsum = _mm_add_ps(velecsum,velec);
1078 fscal = _mm_and_ps(fscal,cutoff_mask);
1080 fscal = _mm_andnot_ps(dummy_mask,fscal);
1082 /* Calculate temporary vectorial force */
1083 tx = _mm_mul_ps(fscal,dx22);
1084 ty = _mm_mul_ps(fscal,dy22);
1085 tz = _mm_mul_ps(fscal,dz22);
1087 /* Update vectorial force */
1088 fix2 = _mm_add_ps(fix2,tx);
1089 fiy2 = _mm_add_ps(fiy2,ty);
1090 fiz2 = _mm_add_ps(fiz2,tz);
1092 fjx2 = _mm_add_ps(fjx2,tx);
1093 fjy2 = _mm_add_ps(fjy2,ty);
1094 fjz2 = _mm_add_ps(fjz2,tz);
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1102 if (gmx_mm_any_lt(rsq23,rcutoff2))
1105 /* REACTION-FIELD ELECTROSTATICS */
1106 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1107 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1109 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1111 /* Update potential sum for this i atom from the interaction with this j atom. */
1112 velec = _mm_and_ps(velec,cutoff_mask);
1113 velec = _mm_andnot_ps(dummy_mask,velec);
1114 velecsum = _mm_add_ps(velecsum,velec);
1118 fscal = _mm_and_ps(fscal,cutoff_mask);
1120 fscal = _mm_andnot_ps(dummy_mask,fscal);
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_ps(fscal,dx23);
1124 ty = _mm_mul_ps(fscal,dy23);
1125 tz = _mm_mul_ps(fscal,dz23);
1127 /* Update vectorial force */
1128 fix2 = _mm_add_ps(fix2,tx);
1129 fiy2 = _mm_add_ps(fiy2,ty);
1130 fiz2 = _mm_add_ps(fiz2,tz);
1132 fjx3 = _mm_add_ps(fjx3,tx);
1133 fjy3 = _mm_add_ps(fjy3,ty);
1134 fjz3 = _mm_add_ps(fjz3,tz);
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1142 if (gmx_mm_any_lt(rsq31,rcutoff2))
1145 /* REACTION-FIELD ELECTROSTATICS */
1146 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1147 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1149 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1151 /* Update potential sum for this i atom from the interaction with this j atom. */
1152 velec = _mm_and_ps(velec,cutoff_mask);
1153 velec = _mm_andnot_ps(dummy_mask,velec);
1154 velecsum = _mm_add_ps(velecsum,velec);
1158 fscal = _mm_and_ps(fscal,cutoff_mask);
1160 fscal = _mm_andnot_ps(dummy_mask,fscal);
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_ps(fscal,dx31);
1164 ty = _mm_mul_ps(fscal,dy31);
1165 tz = _mm_mul_ps(fscal,dz31);
1167 /* Update vectorial force */
1168 fix3 = _mm_add_ps(fix3,tx);
1169 fiy3 = _mm_add_ps(fiy3,ty);
1170 fiz3 = _mm_add_ps(fiz3,tz);
1172 fjx1 = _mm_add_ps(fjx1,tx);
1173 fjy1 = _mm_add_ps(fjy1,ty);
1174 fjz1 = _mm_add_ps(fjz1,tz);
1178 /**************************
1179 * CALCULATE INTERACTIONS *
1180 **************************/
1182 if (gmx_mm_any_lt(rsq32,rcutoff2))
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1187 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1189 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1191 /* Update potential sum for this i atom from the interaction with this j atom. */
1192 velec = _mm_and_ps(velec,cutoff_mask);
1193 velec = _mm_andnot_ps(dummy_mask,velec);
1194 velecsum = _mm_add_ps(velecsum,velec);
1198 fscal = _mm_and_ps(fscal,cutoff_mask);
1200 fscal = _mm_andnot_ps(dummy_mask,fscal);
1202 /* Calculate temporary vectorial force */
1203 tx = _mm_mul_ps(fscal,dx32);
1204 ty = _mm_mul_ps(fscal,dy32);
1205 tz = _mm_mul_ps(fscal,dz32);
1207 /* Update vectorial force */
1208 fix3 = _mm_add_ps(fix3,tx);
1209 fiy3 = _mm_add_ps(fiy3,ty);
1210 fiz3 = _mm_add_ps(fiz3,tz);
1212 fjx2 = _mm_add_ps(fjx2,tx);
1213 fjy2 = _mm_add_ps(fjy2,ty);
1214 fjz2 = _mm_add_ps(fjz2,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 if (gmx_mm_any_lt(rsq33,rcutoff2))
1225 /* REACTION-FIELD ELECTROSTATICS */
1226 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1227 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1229 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1231 /* Update potential sum for this i atom from the interaction with this j atom. */
1232 velec = _mm_and_ps(velec,cutoff_mask);
1233 velec = _mm_andnot_ps(dummy_mask,velec);
1234 velecsum = _mm_add_ps(velecsum,velec);
1238 fscal = _mm_and_ps(fscal,cutoff_mask);
1240 fscal = _mm_andnot_ps(dummy_mask,fscal);
1242 /* Calculate temporary vectorial force */
1243 tx = _mm_mul_ps(fscal,dx33);
1244 ty = _mm_mul_ps(fscal,dy33);
1245 tz = _mm_mul_ps(fscal,dz33);
1247 /* Update vectorial force */
1248 fix3 = _mm_add_ps(fix3,tx);
1249 fiy3 = _mm_add_ps(fiy3,ty);
1250 fiz3 = _mm_add_ps(fiz3,tz);
1252 fjx3 = _mm_add_ps(fjx3,tx);
1253 fjy3 = _mm_add_ps(fjy3,ty);
1254 fjz3 = _mm_add_ps(fjz3,tz);
1258 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1259 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1260 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1261 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1263 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1264 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1265 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1267 /* Inner loop uses 387 flops */
1270 /* End of innermost loop */
1272 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1273 f+i_coord_offset,fshift+i_shift_offset);
1276 /* Update potential energies */
1277 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1278 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1280 /* Increment number of inner iterations */
1281 inneriter += j_index_end - j_index_start;
1283 /* Outer loop uses 26 flops */
1286 /* Increment number of outer iterations */
1289 /* Update outer/inner flops */
1291 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*387);
1294 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_single
1295 * Electrostatics interaction: ReactionField
1296 * VdW interaction: LennardJones
1297 * Geometry: Water4-Water4
1298 * Calculate force/pot: Force
1301 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_single
1302 (t_nblist * gmx_restrict nlist,
1303 rvec * gmx_restrict xx,
1304 rvec * gmx_restrict ff,
1305 t_forcerec * gmx_restrict fr,
1306 t_mdatoms * gmx_restrict mdatoms,
1307 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1308 t_nrnb * gmx_restrict nrnb)
1310 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1311 * just 0 for non-waters.
1312 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1313 * jnr indices corresponding to data put in the four positions in the SIMD register.
1315 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1316 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1317 int jnrA,jnrB,jnrC,jnrD;
1318 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1319 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1320 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1321 real rcutoff_scalar;
1322 real *shiftvec,*fshift,*x,*f;
1323 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1324 real scratch[4*DIM];
1325 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1327 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1329 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1331 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1333 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1334 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1335 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1336 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1337 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1338 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1339 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1340 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1341 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1342 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1343 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1344 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1345 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1346 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1347 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1348 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1349 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1350 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1351 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1352 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1355 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1358 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1359 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1360 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1361 real rswitch_scalar,d_scalar;
1362 __m128 dummy_mask,cutoff_mask;
1363 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1364 __m128 one = _mm_set1_ps(1.0);
1365 __m128 two = _mm_set1_ps(2.0);
1371 jindex = nlist->jindex;
1373 shiftidx = nlist->shift;
1375 shiftvec = fr->shift_vec[0];
1376 fshift = fr->fshift[0];
1377 facel = _mm_set1_ps(fr->epsfac);
1378 charge = mdatoms->chargeA;
1379 krf = _mm_set1_ps(fr->ic->k_rf);
1380 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1381 crf = _mm_set1_ps(fr->ic->c_rf);
1382 nvdwtype = fr->ntype;
1383 vdwparam = fr->nbfp;
1384 vdwtype = mdatoms->typeA;
1386 /* Setup water-specific parameters */
1387 inr = nlist->iinr[0];
1388 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1389 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1390 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1391 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1393 jq1 = _mm_set1_ps(charge[inr+1]);
1394 jq2 = _mm_set1_ps(charge[inr+2]);
1395 jq3 = _mm_set1_ps(charge[inr+3]);
1396 vdwjidx0A = 2*vdwtype[inr+0];
1397 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1398 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1399 qq11 = _mm_mul_ps(iq1,jq1);
1400 qq12 = _mm_mul_ps(iq1,jq2);
1401 qq13 = _mm_mul_ps(iq1,jq3);
1402 qq21 = _mm_mul_ps(iq2,jq1);
1403 qq22 = _mm_mul_ps(iq2,jq2);
1404 qq23 = _mm_mul_ps(iq2,jq3);
1405 qq31 = _mm_mul_ps(iq3,jq1);
1406 qq32 = _mm_mul_ps(iq3,jq2);
1407 qq33 = _mm_mul_ps(iq3,jq3);
1409 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1410 rcutoff_scalar = fr->rcoulomb;
1411 rcutoff = _mm_set1_ps(rcutoff_scalar);
1412 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1414 rswitch_scalar = fr->rvdw_switch;
1415 rswitch = _mm_set1_ps(rswitch_scalar);
1416 /* Setup switch parameters */
1417 d_scalar = rcutoff_scalar-rswitch_scalar;
1418 d = _mm_set1_ps(d_scalar);
1419 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1420 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1421 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1422 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1423 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1424 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1426 /* Avoid stupid compiler warnings */
1427 jnrA = jnrB = jnrC = jnrD = 0;
1428 j_coord_offsetA = 0;
1429 j_coord_offsetB = 0;
1430 j_coord_offsetC = 0;
1431 j_coord_offsetD = 0;
1436 for(iidx=0;iidx<4*DIM;iidx++)
1438 scratch[iidx] = 0.0;
1441 /* Start outer loop over neighborlists */
1442 for(iidx=0; iidx<nri; iidx++)
1444 /* Load shift vector for this list */
1445 i_shift_offset = DIM*shiftidx[iidx];
1447 /* Load limits for loop over neighbors */
1448 j_index_start = jindex[iidx];
1449 j_index_end = jindex[iidx+1];
1451 /* Get outer coordinate index */
1453 i_coord_offset = DIM*inr;
1455 /* Load i particle coords and add shift vector */
1456 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1457 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1459 fix0 = _mm_setzero_ps();
1460 fiy0 = _mm_setzero_ps();
1461 fiz0 = _mm_setzero_ps();
1462 fix1 = _mm_setzero_ps();
1463 fiy1 = _mm_setzero_ps();
1464 fiz1 = _mm_setzero_ps();
1465 fix2 = _mm_setzero_ps();
1466 fiy2 = _mm_setzero_ps();
1467 fiz2 = _mm_setzero_ps();
1468 fix3 = _mm_setzero_ps();
1469 fiy3 = _mm_setzero_ps();
1470 fiz3 = _mm_setzero_ps();
1472 /* Start inner kernel loop */
1473 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1476 /* Get j neighbor index, and coordinate index */
1478 jnrB = jjnr[jidx+1];
1479 jnrC = jjnr[jidx+2];
1480 jnrD = jjnr[jidx+3];
1481 j_coord_offsetA = DIM*jnrA;
1482 j_coord_offsetB = DIM*jnrB;
1483 j_coord_offsetC = DIM*jnrC;
1484 j_coord_offsetD = DIM*jnrD;
1486 /* load j atom coordinates */
1487 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1488 x+j_coord_offsetC,x+j_coord_offsetD,
1489 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1490 &jy2,&jz2,&jx3,&jy3,&jz3);
1492 /* Calculate displacement vector */
1493 dx00 = _mm_sub_ps(ix0,jx0);
1494 dy00 = _mm_sub_ps(iy0,jy0);
1495 dz00 = _mm_sub_ps(iz0,jz0);
1496 dx11 = _mm_sub_ps(ix1,jx1);
1497 dy11 = _mm_sub_ps(iy1,jy1);
1498 dz11 = _mm_sub_ps(iz1,jz1);
1499 dx12 = _mm_sub_ps(ix1,jx2);
1500 dy12 = _mm_sub_ps(iy1,jy2);
1501 dz12 = _mm_sub_ps(iz1,jz2);
1502 dx13 = _mm_sub_ps(ix1,jx3);
1503 dy13 = _mm_sub_ps(iy1,jy3);
1504 dz13 = _mm_sub_ps(iz1,jz3);
1505 dx21 = _mm_sub_ps(ix2,jx1);
1506 dy21 = _mm_sub_ps(iy2,jy1);
1507 dz21 = _mm_sub_ps(iz2,jz1);
1508 dx22 = _mm_sub_ps(ix2,jx2);
1509 dy22 = _mm_sub_ps(iy2,jy2);
1510 dz22 = _mm_sub_ps(iz2,jz2);
1511 dx23 = _mm_sub_ps(ix2,jx3);
1512 dy23 = _mm_sub_ps(iy2,jy3);
1513 dz23 = _mm_sub_ps(iz2,jz3);
1514 dx31 = _mm_sub_ps(ix3,jx1);
1515 dy31 = _mm_sub_ps(iy3,jy1);
1516 dz31 = _mm_sub_ps(iz3,jz1);
1517 dx32 = _mm_sub_ps(ix3,jx2);
1518 dy32 = _mm_sub_ps(iy3,jy2);
1519 dz32 = _mm_sub_ps(iz3,jz2);
1520 dx33 = _mm_sub_ps(ix3,jx3);
1521 dy33 = _mm_sub_ps(iy3,jy3);
1522 dz33 = _mm_sub_ps(iz3,jz3);
1524 /* Calculate squared distance and things based on it */
1525 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1526 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1527 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1528 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1529 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1530 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1531 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1532 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1533 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1534 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1536 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1537 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1538 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1539 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1540 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1541 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1542 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1543 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1544 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1545 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1547 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1548 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1549 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1550 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1551 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1552 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1553 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1554 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1555 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1556 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1558 fjx0 = _mm_setzero_ps();
1559 fjy0 = _mm_setzero_ps();
1560 fjz0 = _mm_setzero_ps();
1561 fjx1 = _mm_setzero_ps();
1562 fjy1 = _mm_setzero_ps();
1563 fjz1 = _mm_setzero_ps();
1564 fjx2 = _mm_setzero_ps();
1565 fjy2 = _mm_setzero_ps();
1566 fjz2 = _mm_setzero_ps();
1567 fjx3 = _mm_setzero_ps();
1568 fjy3 = _mm_setzero_ps();
1569 fjz3 = _mm_setzero_ps();
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 if (gmx_mm_any_lt(rsq00,rcutoff2))
1578 r00 = _mm_mul_ps(rsq00,rinv00);
1580 /* LENNARD-JONES DISPERSION/REPULSION */
1582 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1583 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1584 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1585 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1586 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1588 d = _mm_sub_ps(r00,rswitch);
1589 d = _mm_max_ps(d,_mm_setzero_ps());
1590 d2 = _mm_mul_ps(d,d);
1591 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1593 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1595 /* Evaluate switch function */
1596 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1597 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1598 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1602 fscal = _mm_and_ps(fscal,cutoff_mask);
1604 /* Calculate temporary vectorial force */
1605 tx = _mm_mul_ps(fscal,dx00);
1606 ty = _mm_mul_ps(fscal,dy00);
1607 tz = _mm_mul_ps(fscal,dz00);
1609 /* Update vectorial force */
1610 fix0 = _mm_add_ps(fix0,tx);
1611 fiy0 = _mm_add_ps(fiy0,ty);
1612 fiz0 = _mm_add_ps(fiz0,tz);
1614 fjx0 = _mm_add_ps(fjx0,tx);
1615 fjy0 = _mm_add_ps(fjy0,ty);
1616 fjz0 = _mm_add_ps(fjz0,tz);
1620 /**************************
1621 * CALCULATE INTERACTIONS *
1622 **************************/
1624 if (gmx_mm_any_lt(rsq11,rcutoff2))
1627 /* REACTION-FIELD ELECTROSTATICS */
1628 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1630 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1634 fscal = _mm_and_ps(fscal,cutoff_mask);
1636 /* Calculate temporary vectorial force */
1637 tx = _mm_mul_ps(fscal,dx11);
1638 ty = _mm_mul_ps(fscal,dy11);
1639 tz = _mm_mul_ps(fscal,dz11);
1641 /* Update vectorial force */
1642 fix1 = _mm_add_ps(fix1,tx);
1643 fiy1 = _mm_add_ps(fiy1,ty);
1644 fiz1 = _mm_add_ps(fiz1,tz);
1646 fjx1 = _mm_add_ps(fjx1,tx);
1647 fjy1 = _mm_add_ps(fjy1,ty);
1648 fjz1 = _mm_add_ps(fjz1,tz);
1652 /**************************
1653 * CALCULATE INTERACTIONS *
1654 **************************/
1656 if (gmx_mm_any_lt(rsq12,rcutoff2))
1659 /* REACTION-FIELD ELECTROSTATICS */
1660 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1662 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1666 fscal = _mm_and_ps(fscal,cutoff_mask);
1668 /* Calculate temporary vectorial force */
1669 tx = _mm_mul_ps(fscal,dx12);
1670 ty = _mm_mul_ps(fscal,dy12);
1671 tz = _mm_mul_ps(fscal,dz12);
1673 /* Update vectorial force */
1674 fix1 = _mm_add_ps(fix1,tx);
1675 fiy1 = _mm_add_ps(fiy1,ty);
1676 fiz1 = _mm_add_ps(fiz1,tz);
1678 fjx2 = _mm_add_ps(fjx2,tx);
1679 fjy2 = _mm_add_ps(fjy2,ty);
1680 fjz2 = _mm_add_ps(fjz2,tz);
1684 /**************************
1685 * CALCULATE INTERACTIONS *
1686 **************************/
1688 if (gmx_mm_any_lt(rsq13,rcutoff2))
1691 /* REACTION-FIELD ELECTROSTATICS */
1692 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1694 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1698 fscal = _mm_and_ps(fscal,cutoff_mask);
1700 /* Calculate temporary vectorial force */
1701 tx = _mm_mul_ps(fscal,dx13);
1702 ty = _mm_mul_ps(fscal,dy13);
1703 tz = _mm_mul_ps(fscal,dz13);
1705 /* Update vectorial force */
1706 fix1 = _mm_add_ps(fix1,tx);
1707 fiy1 = _mm_add_ps(fiy1,ty);
1708 fiz1 = _mm_add_ps(fiz1,tz);
1710 fjx3 = _mm_add_ps(fjx3,tx);
1711 fjy3 = _mm_add_ps(fjy3,ty);
1712 fjz3 = _mm_add_ps(fjz3,tz);
1716 /**************************
1717 * CALCULATE INTERACTIONS *
1718 **************************/
1720 if (gmx_mm_any_lt(rsq21,rcutoff2))
1723 /* REACTION-FIELD ELECTROSTATICS */
1724 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1726 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1730 fscal = _mm_and_ps(fscal,cutoff_mask);
1732 /* Calculate temporary vectorial force */
1733 tx = _mm_mul_ps(fscal,dx21);
1734 ty = _mm_mul_ps(fscal,dy21);
1735 tz = _mm_mul_ps(fscal,dz21);
1737 /* Update vectorial force */
1738 fix2 = _mm_add_ps(fix2,tx);
1739 fiy2 = _mm_add_ps(fiy2,ty);
1740 fiz2 = _mm_add_ps(fiz2,tz);
1742 fjx1 = _mm_add_ps(fjx1,tx);
1743 fjy1 = _mm_add_ps(fjy1,ty);
1744 fjz1 = _mm_add_ps(fjz1,tz);
1748 /**************************
1749 * CALCULATE INTERACTIONS *
1750 **************************/
1752 if (gmx_mm_any_lt(rsq22,rcutoff2))
1755 /* REACTION-FIELD ELECTROSTATICS */
1756 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1758 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1762 fscal = _mm_and_ps(fscal,cutoff_mask);
1764 /* Calculate temporary vectorial force */
1765 tx = _mm_mul_ps(fscal,dx22);
1766 ty = _mm_mul_ps(fscal,dy22);
1767 tz = _mm_mul_ps(fscal,dz22);
1769 /* Update vectorial force */
1770 fix2 = _mm_add_ps(fix2,tx);
1771 fiy2 = _mm_add_ps(fiy2,ty);
1772 fiz2 = _mm_add_ps(fiz2,tz);
1774 fjx2 = _mm_add_ps(fjx2,tx);
1775 fjy2 = _mm_add_ps(fjy2,ty);
1776 fjz2 = _mm_add_ps(fjz2,tz);
1780 /**************************
1781 * CALCULATE INTERACTIONS *
1782 **************************/
1784 if (gmx_mm_any_lt(rsq23,rcutoff2))
1787 /* REACTION-FIELD ELECTROSTATICS */
1788 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1790 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1794 fscal = _mm_and_ps(fscal,cutoff_mask);
1796 /* Calculate temporary vectorial force */
1797 tx = _mm_mul_ps(fscal,dx23);
1798 ty = _mm_mul_ps(fscal,dy23);
1799 tz = _mm_mul_ps(fscal,dz23);
1801 /* Update vectorial force */
1802 fix2 = _mm_add_ps(fix2,tx);
1803 fiy2 = _mm_add_ps(fiy2,ty);
1804 fiz2 = _mm_add_ps(fiz2,tz);
1806 fjx3 = _mm_add_ps(fjx3,tx);
1807 fjy3 = _mm_add_ps(fjy3,ty);
1808 fjz3 = _mm_add_ps(fjz3,tz);
1812 /**************************
1813 * CALCULATE INTERACTIONS *
1814 **************************/
1816 if (gmx_mm_any_lt(rsq31,rcutoff2))
1819 /* REACTION-FIELD ELECTROSTATICS */
1820 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1822 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1826 fscal = _mm_and_ps(fscal,cutoff_mask);
1828 /* Calculate temporary vectorial force */
1829 tx = _mm_mul_ps(fscal,dx31);
1830 ty = _mm_mul_ps(fscal,dy31);
1831 tz = _mm_mul_ps(fscal,dz31);
1833 /* Update vectorial force */
1834 fix3 = _mm_add_ps(fix3,tx);
1835 fiy3 = _mm_add_ps(fiy3,ty);
1836 fiz3 = _mm_add_ps(fiz3,tz);
1838 fjx1 = _mm_add_ps(fjx1,tx);
1839 fjy1 = _mm_add_ps(fjy1,ty);
1840 fjz1 = _mm_add_ps(fjz1,tz);
1844 /**************************
1845 * CALCULATE INTERACTIONS *
1846 **************************/
1848 if (gmx_mm_any_lt(rsq32,rcutoff2))
1851 /* REACTION-FIELD ELECTROSTATICS */
1852 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1854 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1858 fscal = _mm_and_ps(fscal,cutoff_mask);
1860 /* Calculate temporary vectorial force */
1861 tx = _mm_mul_ps(fscal,dx32);
1862 ty = _mm_mul_ps(fscal,dy32);
1863 tz = _mm_mul_ps(fscal,dz32);
1865 /* Update vectorial force */
1866 fix3 = _mm_add_ps(fix3,tx);
1867 fiy3 = _mm_add_ps(fiy3,ty);
1868 fiz3 = _mm_add_ps(fiz3,tz);
1870 fjx2 = _mm_add_ps(fjx2,tx);
1871 fjy2 = _mm_add_ps(fjy2,ty);
1872 fjz2 = _mm_add_ps(fjz2,tz);
1876 /**************************
1877 * CALCULATE INTERACTIONS *
1878 **************************/
1880 if (gmx_mm_any_lt(rsq33,rcutoff2))
1883 /* REACTION-FIELD ELECTROSTATICS */
1884 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1886 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1890 fscal = _mm_and_ps(fscal,cutoff_mask);
1892 /* Calculate temporary vectorial force */
1893 tx = _mm_mul_ps(fscal,dx33);
1894 ty = _mm_mul_ps(fscal,dy33);
1895 tz = _mm_mul_ps(fscal,dz33);
1897 /* Update vectorial force */
1898 fix3 = _mm_add_ps(fix3,tx);
1899 fiy3 = _mm_add_ps(fiy3,ty);
1900 fiz3 = _mm_add_ps(fiz3,tz);
1902 fjx3 = _mm_add_ps(fjx3,tx);
1903 fjy3 = _mm_add_ps(fjy3,ty);
1904 fjz3 = _mm_add_ps(fjz3,tz);
1908 fjptrA = f+j_coord_offsetA;
1909 fjptrB = f+j_coord_offsetB;
1910 fjptrC = f+j_coord_offsetC;
1911 fjptrD = f+j_coord_offsetD;
1913 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1914 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1915 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1917 /* Inner loop uses 329 flops */
1920 if(jidx<j_index_end)
1923 /* Get j neighbor index, and coordinate index */
1924 jnrlistA = jjnr[jidx];
1925 jnrlistB = jjnr[jidx+1];
1926 jnrlistC = jjnr[jidx+2];
1927 jnrlistD = jjnr[jidx+3];
1928 /* Sign of each element will be negative for non-real atoms.
1929 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1930 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1932 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1933 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1934 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1935 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1936 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1937 j_coord_offsetA = DIM*jnrA;
1938 j_coord_offsetB = DIM*jnrB;
1939 j_coord_offsetC = DIM*jnrC;
1940 j_coord_offsetD = DIM*jnrD;
1942 /* load j atom coordinates */
1943 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1944 x+j_coord_offsetC,x+j_coord_offsetD,
1945 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1946 &jy2,&jz2,&jx3,&jy3,&jz3);
1948 /* Calculate displacement vector */
1949 dx00 = _mm_sub_ps(ix0,jx0);
1950 dy00 = _mm_sub_ps(iy0,jy0);
1951 dz00 = _mm_sub_ps(iz0,jz0);
1952 dx11 = _mm_sub_ps(ix1,jx1);
1953 dy11 = _mm_sub_ps(iy1,jy1);
1954 dz11 = _mm_sub_ps(iz1,jz1);
1955 dx12 = _mm_sub_ps(ix1,jx2);
1956 dy12 = _mm_sub_ps(iy1,jy2);
1957 dz12 = _mm_sub_ps(iz1,jz2);
1958 dx13 = _mm_sub_ps(ix1,jx3);
1959 dy13 = _mm_sub_ps(iy1,jy3);
1960 dz13 = _mm_sub_ps(iz1,jz3);
1961 dx21 = _mm_sub_ps(ix2,jx1);
1962 dy21 = _mm_sub_ps(iy2,jy1);
1963 dz21 = _mm_sub_ps(iz2,jz1);
1964 dx22 = _mm_sub_ps(ix2,jx2);
1965 dy22 = _mm_sub_ps(iy2,jy2);
1966 dz22 = _mm_sub_ps(iz2,jz2);
1967 dx23 = _mm_sub_ps(ix2,jx3);
1968 dy23 = _mm_sub_ps(iy2,jy3);
1969 dz23 = _mm_sub_ps(iz2,jz3);
1970 dx31 = _mm_sub_ps(ix3,jx1);
1971 dy31 = _mm_sub_ps(iy3,jy1);
1972 dz31 = _mm_sub_ps(iz3,jz1);
1973 dx32 = _mm_sub_ps(ix3,jx2);
1974 dy32 = _mm_sub_ps(iy3,jy2);
1975 dz32 = _mm_sub_ps(iz3,jz2);
1976 dx33 = _mm_sub_ps(ix3,jx3);
1977 dy33 = _mm_sub_ps(iy3,jy3);
1978 dz33 = _mm_sub_ps(iz3,jz3);
1980 /* Calculate squared distance and things based on it */
1981 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1982 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1983 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1984 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1985 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1986 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1987 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1988 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1989 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1990 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1992 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1993 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1994 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1995 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1996 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1997 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1998 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1999 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2000 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2001 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2003 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2004 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2005 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2006 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2007 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2008 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2009 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2010 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2011 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2012 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2014 fjx0 = _mm_setzero_ps();
2015 fjy0 = _mm_setzero_ps();
2016 fjz0 = _mm_setzero_ps();
2017 fjx1 = _mm_setzero_ps();
2018 fjy1 = _mm_setzero_ps();
2019 fjz1 = _mm_setzero_ps();
2020 fjx2 = _mm_setzero_ps();
2021 fjy2 = _mm_setzero_ps();
2022 fjz2 = _mm_setzero_ps();
2023 fjx3 = _mm_setzero_ps();
2024 fjy3 = _mm_setzero_ps();
2025 fjz3 = _mm_setzero_ps();
2027 /**************************
2028 * CALCULATE INTERACTIONS *
2029 **************************/
2031 if (gmx_mm_any_lt(rsq00,rcutoff2))
2034 r00 = _mm_mul_ps(rsq00,rinv00);
2035 r00 = _mm_andnot_ps(dummy_mask,r00);
2037 /* LENNARD-JONES DISPERSION/REPULSION */
2039 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2040 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
2041 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
2042 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
2043 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
2045 d = _mm_sub_ps(r00,rswitch);
2046 d = _mm_max_ps(d,_mm_setzero_ps());
2047 d2 = _mm_mul_ps(d,d);
2048 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2050 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2052 /* Evaluate switch function */
2053 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2054 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
2055 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2059 fscal = _mm_and_ps(fscal,cutoff_mask);
2061 fscal = _mm_andnot_ps(dummy_mask,fscal);
2063 /* Calculate temporary vectorial force */
2064 tx = _mm_mul_ps(fscal,dx00);
2065 ty = _mm_mul_ps(fscal,dy00);
2066 tz = _mm_mul_ps(fscal,dz00);
2068 /* Update vectorial force */
2069 fix0 = _mm_add_ps(fix0,tx);
2070 fiy0 = _mm_add_ps(fiy0,ty);
2071 fiz0 = _mm_add_ps(fiz0,tz);
2073 fjx0 = _mm_add_ps(fjx0,tx);
2074 fjy0 = _mm_add_ps(fjy0,ty);
2075 fjz0 = _mm_add_ps(fjz0,tz);
2079 /**************************
2080 * CALCULATE INTERACTIONS *
2081 **************************/
2083 if (gmx_mm_any_lt(rsq11,rcutoff2))
2086 /* REACTION-FIELD ELECTROSTATICS */
2087 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2089 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2093 fscal = _mm_and_ps(fscal,cutoff_mask);
2095 fscal = _mm_andnot_ps(dummy_mask,fscal);
2097 /* Calculate temporary vectorial force */
2098 tx = _mm_mul_ps(fscal,dx11);
2099 ty = _mm_mul_ps(fscal,dy11);
2100 tz = _mm_mul_ps(fscal,dz11);
2102 /* Update vectorial force */
2103 fix1 = _mm_add_ps(fix1,tx);
2104 fiy1 = _mm_add_ps(fiy1,ty);
2105 fiz1 = _mm_add_ps(fiz1,tz);
2107 fjx1 = _mm_add_ps(fjx1,tx);
2108 fjy1 = _mm_add_ps(fjy1,ty);
2109 fjz1 = _mm_add_ps(fjz1,tz);
2113 /**************************
2114 * CALCULATE INTERACTIONS *
2115 **************************/
2117 if (gmx_mm_any_lt(rsq12,rcutoff2))
2120 /* REACTION-FIELD ELECTROSTATICS */
2121 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2123 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2127 fscal = _mm_and_ps(fscal,cutoff_mask);
2129 fscal = _mm_andnot_ps(dummy_mask,fscal);
2131 /* Calculate temporary vectorial force */
2132 tx = _mm_mul_ps(fscal,dx12);
2133 ty = _mm_mul_ps(fscal,dy12);
2134 tz = _mm_mul_ps(fscal,dz12);
2136 /* Update vectorial force */
2137 fix1 = _mm_add_ps(fix1,tx);
2138 fiy1 = _mm_add_ps(fiy1,ty);
2139 fiz1 = _mm_add_ps(fiz1,tz);
2141 fjx2 = _mm_add_ps(fjx2,tx);
2142 fjy2 = _mm_add_ps(fjy2,ty);
2143 fjz2 = _mm_add_ps(fjz2,tz);
2147 /**************************
2148 * CALCULATE INTERACTIONS *
2149 **************************/
2151 if (gmx_mm_any_lt(rsq13,rcutoff2))
2154 /* REACTION-FIELD ELECTROSTATICS */
2155 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2157 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2161 fscal = _mm_and_ps(fscal,cutoff_mask);
2163 fscal = _mm_andnot_ps(dummy_mask,fscal);
2165 /* Calculate temporary vectorial force */
2166 tx = _mm_mul_ps(fscal,dx13);
2167 ty = _mm_mul_ps(fscal,dy13);
2168 tz = _mm_mul_ps(fscal,dz13);
2170 /* Update vectorial force */
2171 fix1 = _mm_add_ps(fix1,tx);
2172 fiy1 = _mm_add_ps(fiy1,ty);
2173 fiz1 = _mm_add_ps(fiz1,tz);
2175 fjx3 = _mm_add_ps(fjx3,tx);
2176 fjy3 = _mm_add_ps(fjy3,ty);
2177 fjz3 = _mm_add_ps(fjz3,tz);
2181 /**************************
2182 * CALCULATE INTERACTIONS *
2183 **************************/
2185 if (gmx_mm_any_lt(rsq21,rcutoff2))
2188 /* REACTION-FIELD ELECTROSTATICS */
2189 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2191 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2195 fscal = _mm_and_ps(fscal,cutoff_mask);
2197 fscal = _mm_andnot_ps(dummy_mask,fscal);
2199 /* Calculate temporary vectorial force */
2200 tx = _mm_mul_ps(fscal,dx21);
2201 ty = _mm_mul_ps(fscal,dy21);
2202 tz = _mm_mul_ps(fscal,dz21);
2204 /* Update vectorial force */
2205 fix2 = _mm_add_ps(fix2,tx);
2206 fiy2 = _mm_add_ps(fiy2,ty);
2207 fiz2 = _mm_add_ps(fiz2,tz);
2209 fjx1 = _mm_add_ps(fjx1,tx);
2210 fjy1 = _mm_add_ps(fjy1,ty);
2211 fjz1 = _mm_add_ps(fjz1,tz);
2215 /**************************
2216 * CALCULATE INTERACTIONS *
2217 **************************/
2219 if (gmx_mm_any_lt(rsq22,rcutoff2))
2222 /* REACTION-FIELD ELECTROSTATICS */
2223 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2225 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2229 fscal = _mm_and_ps(fscal,cutoff_mask);
2231 fscal = _mm_andnot_ps(dummy_mask,fscal);
2233 /* Calculate temporary vectorial force */
2234 tx = _mm_mul_ps(fscal,dx22);
2235 ty = _mm_mul_ps(fscal,dy22);
2236 tz = _mm_mul_ps(fscal,dz22);
2238 /* Update vectorial force */
2239 fix2 = _mm_add_ps(fix2,tx);
2240 fiy2 = _mm_add_ps(fiy2,ty);
2241 fiz2 = _mm_add_ps(fiz2,tz);
2243 fjx2 = _mm_add_ps(fjx2,tx);
2244 fjy2 = _mm_add_ps(fjy2,ty);
2245 fjz2 = _mm_add_ps(fjz2,tz);
2249 /**************************
2250 * CALCULATE INTERACTIONS *
2251 **************************/
2253 if (gmx_mm_any_lt(rsq23,rcutoff2))
2256 /* REACTION-FIELD ELECTROSTATICS */
2257 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2259 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2263 fscal = _mm_and_ps(fscal,cutoff_mask);
2265 fscal = _mm_andnot_ps(dummy_mask,fscal);
2267 /* Calculate temporary vectorial force */
2268 tx = _mm_mul_ps(fscal,dx23);
2269 ty = _mm_mul_ps(fscal,dy23);
2270 tz = _mm_mul_ps(fscal,dz23);
2272 /* Update vectorial force */
2273 fix2 = _mm_add_ps(fix2,tx);
2274 fiy2 = _mm_add_ps(fiy2,ty);
2275 fiz2 = _mm_add_ps(fiz2,tz);
2277 fjx3 = _mm_add_ps(fjx3,tx);
2278 fjy3 = _mm_add_ps(fjy3,ty);
2279 fjz3 = _mm_add_ps(fjz3,tz);
2283 /**************************
2284 * CALCULATE INTERACTIONS *
2285 **************************/
2287 if (gmx_mm_any_lt(rsq31,rcutoff2))
2290 /* REACTION-FIELD ELECTROSTATICS */
2291 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2293 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2297 fscal = _mm_and_ps(fscal,cutoff_mask);
2299 fscal = _mm_andnot_ps(dummy_mask,fscal);
2301 /* Calculate temporary vectorial force */
2302 tx = _mm_mul_ps(fscal,dx31);
2303 ty = _mm_mul_ps(fscal,dy31);
2304 tz = _mm_mul_ps(fscal,dz31);
2306 /* Update vectorial force */
2307 fix3 = _mm_add_ps(fix3,tx);
2308 fiy3 = _mm_add_ps(fiy3,ty);
2309 fiz3 = _mm_add_ps(fiz3,tz);
2311 fjx1 = _mm_add_ps(fjx1,tx);
2312 fjy1 = _mm_add_ps(fjy1,ty);
2313 fjz1 = _mm_add_ps(fjz1,tz);
2317 /**************************
2318 * CALCULATE INTERACTIONS *
2319 **************************/
2321 if (gmx_mm_any_lt(rsq32,rcutoff2))
2324 /* REACTION-FIELD ELECTROSTATICS */
2325 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2327 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2331 fscal = _mm_and_ps(fscal,cutoff_mask);
2333 fscal = _mm_andnot_ps(dummy_mask,fscal);
2335 /* Calculate temporary vectorial force */
2336 tx = _mm_mul_ps(fscal,dx32);
2337 ty = _mm_mul_ps(fscal,dy32);
2338 tz = _mm_mul_ps(fscal,dz32);
2340 /* Update vectorial force */
2341 fix3 = _mm_add_ps(fix3,tx);
2342 fiy3 = _mm_add_ps(fiy3,ty);
2343 fiz3 = _mm_add_ps(fiz3,tz);
2345 fjx2 = _mm_add_ps(fjx2,tx);
2346 fjy2 = _mm_add_ps(fjy2,ty);
2347 fjz2 = _mm_add_ps(fjz2,tz);
2351 /**************************
2352 * CALCULATE INTERACTIONS *
2353 **************************/
2355 if (gmx_mm_any_lt(rsq33,rcutoff2))
2358 /* REACTION-FIELD ELECTROSTATICS */
2359 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2361 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2365 fscal = _mm_and_ps(fscal,cutoff_mask);
2367 fscal = _mm_andnot_ps(dummy_mask,fscal);
2369 /* Calculate temporary vectorial force */
2370 tx = _mm_mul_ps(fscal,dx33);
2371 ty = _mm_mul_ps(fscal,dy33);
2372 tz = _mm_mul_ps(fscal,dz33);
2374 /* Update vectorial force */
2375 fix3 = _mm_add_ps(fix3,tx);
2376 fiy3 = _mm_add_ps(fiy3,ty);
2377 fiz3 = _mm_add_ps(fiz3,tz);
2379 fjx3 = _mm_add_ps(fjx3,tx);
2380 fjy3 = _mm_add_ps(fjy3,ty);
2381 fjz3 = _mm_add_ps(fjz3,tz);
2385 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2386 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2387 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2388 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2390 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2391 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2392 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2394 /* Inner loop uses 330 flops */
2397 /* End of innermost loop */
2399 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2400 f+i_coord_offset,fshift+i_shift_offset);
2402 /* Increment number of inner iterations */
2403 inneriter += j_index_end - j_index_start;
2405 /* Outer loop uses 24 flops */
2408 /* Increment number of outer iterations */
2411 /* Update outer/inner flops */
2413 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*330);