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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse2_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
112 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
113 real rswitch_scalar,d_scalar;
114 __m128 dummy_mask,cutoff_mask;
115 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
116 __m128 one = _mm_set1_ps(1.0);
117 __m128 two = _mm_set1_ps(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm_set1_ps(fr->epsfac);
130 charge = mdatoms->chargeA;
131 krf = _mm_set1_ps(fr->ic->k_rf);
132 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
133 crf = _mm_set1_ps(fr->ic->c_rf);
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
141 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
142 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 jq0 = _mm_set1_ps(charge[inr+0]);
146 jq1 = _mm_set1_ps(charge[inr+1]);
147 jq2 = _mm_set1_ps(charge[inr+2]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 qq00 = _mm_mul_ps(iq0,jq0);
150 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
151 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
152 qq01 = _mm_mul_ps(iq0,jq1);
153 qq02 = _mm_mul_ps(iq0,jq2);
154 qq10 = _mm_mul_ps(iq1,jq0);
155 qq11 = _mm_mul_ps(iq1,jq1);
156 qq12 = _mm_mul_ps(iq1,jq2);
157 qq20 = _mm_mul_ps(iq2,jq0);
158 qq21 = _mm_mul_ps(iq2,jq1);
159 qq22 = _mm_mul_ps(iq2,jq2);
161 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
162 rcutoff_scalar = fr->rcoulomb;
163 rcutoff = _mm_set1_ps(rcutoff_scalar);
164 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
166 rswitch_scalar = fr->rvdw_switch;
167 rswitch = _mm_set1_ps(rswitch_scalar);
168 /* Setup switch parameters */
169 d_scalar = rcutoff_scalar-rswitch_scalar;
170 d = _mm_set1_ps(d_scalar);
171 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
172 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
173 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
174 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
175 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
176 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
178 /* Avoid stupid compiler warnings */
179 jnrA = jnrB = jnrC = jnrD = 0;
188 for(iidx=0;iidx<4*DIM;iidx++)
193 /* Start outer loop over neighborlists */
194 for(iidx=0; iidx<nri; iidx++)
196 /* Load shift vector for this list */
197 i_shift_offset = DIM*shiftidx[iidx];
199 /* Load limits for loop over neighbors */
200 j_index_start = jindex[iidx];
201 j_index_end = jindex[iidx+1];
203 /* Get outer coordinate index */
205 i_coord_offset = DIM*inr;
207 /* Load i particle coords and add shift vector */
208 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
209 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
211 fix0 = _mm_setzero_ps();
212 fiy0 = _mm_setzero_ps();
213 fiz0 = _mm_setzero_ps();
214 fix1 = _mm_setzero_ps();
215 fiy1 = _mm_setzero_ps();
216 fiz1 = _mm_setzero_ps();
217 fix2 = _mm_setzero_ps();
218 fiy2 = _mm_setzero_ps();
219 fiz2 = _mm_setzero_ps();
221 /* Reset potential sums */
222 velecsum = _mm_setzero_ps();
223 vvdwsum = _mm_setzero_ps();
225 /* Start inner kernel loop */
226 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
229 /* Get j neighbor index, and coordinate index */
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
236 j_coord_offsetC = DIM*jnrC;
237 j_coord_offsetD = DIM*jnrD;
239 /* load j atom coordinates */
240 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
241 x+j_coord_offsetC,x+j_coord_offsetD,
242 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
244 /* Calculate displacement vector */
245 dx00 = _mm_sub_ps(ix0,jx0);
246 dy00 = _mm_sub_ps(iy0,jy0);
247 dz00 = _mm_sub_ps(iz0,jz0);
248 dx01 = _mm_sub_ps(ix0,jx1);
249 dy01 = _mm_sub_ps(iy0,jy1);
250 dz01 = _mm_sub_ps(iz0,jz1);
251 dx02 = _mm_sub_ps(ix0,jx2);
252 dy02 = _mm_sub_ps(iy0,jy2);
253 dz02 = _mm_sub_ps(iz0,jz2);
254 dx10 = _mm_sub_ps(ix1,jx0);
255 dy10 = _mm_sub_ps(iy1,jy0);
256 dz10 = _mm_sub_ps(iz1,jz0);
257 dx11 = _mm_sub_ps(ix1,jx1);
258 dy11 = _mm_sub_ps(iy1,jy1);
259 dz11 = _mm_sub_ps(iz1,jz1);
260 dx12 = _mm_sub_ps(ix1,jx2);
261 dy12 = _mm_sub_ps(iy1,jy2);
262 dz12 = _mm_sub_ps(iz1,jz2);
263 dx20 = _mm_sub_ps(ix2,jx0);
264 dy20 = _mm_sub_ps(iy2,jy0);
265 dz20 = _mm_sub_ps(iz2,jz0);
266 dx21 = _mm_sub_ps(ix2,jx1);
267 dy21 = _mm_sub_ps(iy2,jy1);
268 dz21 = _mm_sub_ps(iz2,jz1);
269 dx22 = _mm_sub_ps(ix2,jx2);
270 dy22 = _mm_sub_ps(iy2,jy2);
271 dz22 = _mm_sub_ps(iz2,jz2);
273 /* Calculate squared distance and things based on it */
274 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
275 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
276 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
277 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
278 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
279 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
280 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
281 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
282 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
284 rinv00 = gmx_mm_invsqrt_ps(rsq00);
285 rinv01 = gmx_mm_invsqrt_ps(rsq01);
286 rinv02 = gmx_mm_invsqrt_ps(rsq02);
287 rinv10 = gmx_mm_invsqrt_ps(rsq10);
288 rinv11 = gmx_mm_invsqrt_ps(rsq11);
289 rinv12 = gmx_mm_invsqrt_ps(rsq12);
290 rinv20 = gmx_mm_invsqrt_ps(rsq20);
291 rinv21 = gmx_mm_invsqrt_ps(rsq21);
292 rinv22 = gmx_mm_invsqrt_ps(rsq22);
294 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
295 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
296 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
297 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
298 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
299 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
300 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
301 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
302 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
304 fjx0 = _mm_setzero_ps();
305 fjy0 = _mm_setzero_ps();
306 fjz0 = _mm_setzero_ps();
307 fjx1 = _mm_setzero_ps();
308 fjy1 = _mm_setzero_ps();
309 fjz1 = _mm_setzero_ps();
310 fjx2 = _mm_setzero_ps();
311 fjy2 = _mm_setzero_ps();
312 fjz2 = _mm_setzero_ps();
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 if (gmx_mm_any_lt(rsq00,rcutoff2))
321 r00 = _mm_mul_ps(rsq00,rinv00);
323 /* REACTION-FIELD ELECTROSTATICS */
324 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
325 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
327 /* LENNARD-JONES DISPERSION/REPULSION */
329 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
330 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
331 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
332 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
333 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
335 d = _mm_sub_ps(r00,rswitch);
336 d = _mm_max_ps(d,_mm_setzero_ps());
337 d2 = _mm_mul_ps(d,d);
338 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)))))));
340 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
342 /* Evaluate switch function */
343 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
344 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
345 vvdw = _mm_mul_ps(vvdw,sw);
346 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velec = _mm_and_ps(velec,cutoff_mask);
350 velecsum = _mm_add_ps(velecsum,velec);
351 vvdw = _mm_and_ps(vvdw,cutoff_mask);
352 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
354 fscal = _mm_add_ps(felec,fvdw);
356 fscal = _mm_and_ps(fscal,cutoff_mask);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_ps(fscal,dx00);
360 ty = _mm_mul_ps(fscal,dy00);
361 tz = _mm_mul_ps(fscal,dz00);
363 /* Update vectorial force */
364 fix0 = _mm_add_ps(fix0,tx);
365 fiy0 = _mm_add_ps(fiy0,ty);
366 fiz0 = _mm_add_ps(fiz0,tz);
368 fjx0 = _mm_add_ps(fjx0,tx);
369 fjy0 = _mm_add_ps(fjy0,ty);
370 fjz0 = _mm_add_ps(fjz0,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 if (gmx_mm_any_lt(rsq01,rcutoff2))
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
383 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
385 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_and_ps(velec,cutoff_mask);
389 velecsum = _mm_add_ps(velecsum,velec);
393 fscal = _mm_and_ps(fscal,cutoff_mask);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_ps(fscal,dx01);
397 ty = _mm_mul_ps(fscal,dy01);
398 tz = _mm_mul_ps(fscal,dz01);
400 /* Update vectorial force */
401 fix0 = _mm_add_ps(fix0,tx);
402 fiy0 = _mm_add_ps(fiy0,ty);
403 fiz0 = _mm_add_ps(fiz0,tz);
405 fjx1 = _mm_add_ps(fjx1,tx);
406 fjy1 = _mm_add_ps(fjy1,ty);
407 fjz1 = _mm_add_ps(fjz1,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 if (gmx_mm_any_lt(rsq02,rcutoff2))
418 /* REACTION-FIELD ELECTROSTATICS */
419 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
420 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
422 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velec = _mm_and_ps(velec,cutoff_mask);
426 velecsum = _mm_add_ps(velecsum,velec);
430 fscal = _mm_and_ps(fscal,cutoff_mask);
432 /* Calculate temporary vectorial force */
433 tx = _mm_mul_ps(fscal,dx02);
434 ty = _mm_mul_ps(fscal,dy02);
435 tz = _mm_mul_ps(fscal,dz02);
437 /* Update vectorial force */
438 fix0 = _mm_add_ps(fix0,tx);
439 fiy0 = _mm_add_ps(fiy0,ty);
440 fiz0 = _mm_add_ps(fiz0,tz);
442 fjx2 = _mm_add_ps(fjx2,tx);
443 fjy2 = _mm_add_ps(fjy2,ty);
444 fjz2 = _mm_add_ps(fjz2,tz);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 if (gmx_mm_any_lt(rsq10,rcutoff2))
455 /* REACTION-FIELD ELECTROSTATICS */
456 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
457 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
459 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_ps(velec,cutoff_mask);
463 velecsum = _mm_add_ps(velecsum,velec);
467 fscal = _mm_and_ps(fscal,cutoff_mask);
469 /* Calculate temporary vectorial force */
470 tx = _mm_mul_ps(fscal,dx10);
471 ty = _mm_mul_ps(fscal,dy10);
472 tz = _mm_mul_ps(fscal,dz10);
474 /* Update vectorial force */
475 fix1 = _mm_add_ps(fix1,tx);
476 fiy1 = _mm_add_ps(fiy1,ty);
477 fiz1 = _mm_add_ps(fiz1,tz);
479 fjx0 = _mm_add_ps(fjx0,tx);
480 fjy0 = _mm_add_ps(fjy0,ty);
481 fjz0 = _mm_add_ps(fjz0,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 if (gmx_mm_any_lt(rsq11,rcutoff2))
492 /* REACTION-FIELD ELECTROSTATICS */
493 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
494 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
496 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velec = _mm_and_ps(velec,cutoff_mask);
500 velecsum = _mm_add_ps(velecsum,velec);
504 fscal = _mm_and_ps(fscal,cutoff_mask);
506 /* Calculate temporary vectorial force */
507 tx = _mm_mul_ps(fscal,dx11);
508 ty = _mm_mul_ps(fscal,dy11);
509 tz = _mm_mul_ps(fscal,dz11);
511 /* Update vectorial force */
512 fix1 = _mm_add_ps(fix1,tx);
513 fiy1 = _mm_add_ps(fiy1,ty);
514 fiz1 = _mm_add_ps(fiz1,tz);
516 fjx1 = _mm_add_ps(fjx1,tx);
517 fjy1 = _mm_add_ps(fjy1,ty);
518 fjz1 = _mm_add_ps(fjz1,tz);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 if (gmx_mm_any_lt(rsq12,rcutoff2))
529 /* REACTION-FIELD ELECTROSTATICS */
530 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
531 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
533 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velec = _mm_and_ps(velec,cutoff_mask);
537 velecsum = _mm_add_ps(velecsum,velec);
541 fscal = _mm_and_ps(fscal,cutoff_mask);
543 /* Calculate temporary vectorial force */
544 tx = _mm_mul_ps(fscal,dx12);
545 ty = _mm_mul_ps(fscal,dy12);
546 tz = _mm_mul_ps(fscal,dz12);
548 /* Update vectorial force */
549 fix1 = _mm_add_ps(fix1,tx);
550 fiy1 = _mm_add_ps(fiy1,ty);
551 fiz1 = _mm_add_ps(fiz1,tz);
553 fjx2 = _mm_add_ps(fjx2,tx);
554 fjy2 = _mm_add_ps(fjy2,ty);
555 fjz2 = _mm_add_ps(fjz2,tz);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 if (gmx_mm_any_lt(rsq20,rcutoff2))
566 /* REACTION-FIELD ELECTROSTATICS */
567 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
568 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
570 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velec = _mm_and_ps(velec,cutoff_mask);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_and_ps(fscal,cutoff_mask);
580 /* Calculate temporary vectorial force */
581 tx = _mm_mul_ps(fscal,dx20);
582 ty = _mm_mul_ps(fscal,dy20);
583 tz = _mm_mul_ps(fscal,dz20);
585 /* Update vectorial force */
586 fix2 = _mm_add_ps(fix2,tx);
587 fiy2 = _mm_add_ps(fiy2,ty);
588 fiz2 = _mm_add_ps(fiz2,tz);
590 fjx0 = _mm_add_ps(fjx0,tx);
591 fjy0 = _mm_add_ps(fjy0,ty);
592 fjz0 = _mm_add_ps(fjz0,tz);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 if (gmx_mm_any_lt(rsq21,rcutoff2))
603 /* REACTION-FIELD ELECTROSTATICS */
604 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
605 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
607 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
609 /* Update potential sum for this i atom from the interaction with this j atom. */
610 velec = _mm_and_ps(velec,cutoff_mask);
611 velecsum = _mm_add_ps(velecsum,velec);
615 fscal = _mm_and_ps(fscal,cutoff_mask);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_ps(fscal,dx21);
619 ty = _mm_mul_ps(fscal,dy21);
620 tz = _mm_mul_ps(fscal,dz21);
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 fjx1 = _mm_add_ps(fjx1,tx);
628 fjy1 = _mm_add_ps(fjy1,ty);
629 fjz1 = _mm_add_ps(fjz1,tz);
633 /**************************
634 * CALCULATE INTERACTIONS *
635 **************************/
637 if (gmx_mm_any_lt(rsq22,rcutoff2))
640 /* REACTION-FIELD ELECTROSTATICS */
641 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
642 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
644 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
646 /* Update potential sum for this i atom from the interaction with this j atom. */
647 velec = _mm_and_ps(velec,cutoff_mask);
648 velecsum = _mm_add_ps(velecsum,velec);
652 fscal = _mm_and_ps(fscal,cutoff_mask);
654 /* Calculate temporary vectorial force */
655 tx = _mm_mul_ps(fscal,dx22);
656 ty = _mm_mul_ps(fscal,dy22);
657 tz = _mm_mul_ps(fscal,dz22);
659 /* Update vectorial force */
660 fix2 = _mm_add_ps(fix2,tx);
661 fiy2 = _mm_add_ps(fiy2,ty);
662 fiz2 = _mm_add_ps(fiz2,tz);
664 fjx2 = _mm_add_ps(fjx2,tx);
665 fjy2 = _mm_add_ps(fjy2,ty);
666 fjz2 = _mm_add_ps(fjz2,tz);
670 fjptrA = f+j_coord_offsetA;
671 fjptrB = f+j_coord_offsetB;
672 fjptrC = f+j_coord_offsetC;
673 fjptrD = f+j_coord_offsetD;
675 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
676 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
678 /* Inner loop uses 358 flops */
684 /* Get j neighbor index, and coordinate index */
685 jnrlistA = jjnr[jidx];
686 jnrlistB = jjnr[jidx+1];
687 jnrlistC = jjnr[jidx+2];
688 jnrlistD = jjnr[jidx+3];
689 /* Sign of each element will be negative for non-real atoms.
690 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
691 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
693 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
694 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
695 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
696 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
697 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
698 j_coord_offsetA = DIM*jnrA;
699 j_coord_offsetB = DIM*jnrB;
700 j_coord_offsetC = DIM*jnrC;
701 j_coord_offsetD = DIM*jnrD;
703 /* load j atom coordinates */
704 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
705 x+j_coord_offsetC,x+j_coord_offsetD,
706 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
708 /* Calculate displacement vector */
709 dx00 = _mm_sub_ps(ix0,jx0);
710 dy00 = _mm_sub_ps(iy0,jy0);
711 dz00 = _mm_sub_ps(iz0,jz0);
712 dx01 = _mm_sub_ps(ix0,jx1);
713 dy01 = _mm_sub_ps(iy0,jy1);
714 dz01 = _mm_sub_ps(iz0,jz1);
715 dx02 = _mm_sub_ps(ix0,jx2);
716 dy02 = _mm_sub_ps(iy0,jy2);
717 dz02 = _mm_sub_ps(iz0,jz2);
718 dx10 = _mm_sub_ps(ix1,jx0);
719 dy10 = _mm_sub_ps(iy1,jy0);
720 dz10 = _mm_sub_ps(iz1,jz0);
721 dx11 = _mm_sub_ps(ix1,jx1);
722 dy11 = _mm_sub_ps(iy1,jy1);
723 dz11 = _mm_sub_ps(iz1,jz1);
724 dx12 = _mm_sub_ps(ix1,jx2);
725 dy12 = _mm_sub_ps(iy1,jy2);
726 dz12 = _mm_sub_ps(iz1,jz2);
727 dx20 = _mm_sub_ps(ix2,jx0);
728 dy20 = _mm_sub_ps(iy2,jy0);
729 dz20 = _mm_sub_ps(iz2,jz0);
730 dx21 = _mm_sub_ps(ix2,jx1);
731 dy21 = _mm_sub_ps(iy2,jy1);
732 dz21 = _mm_sub_ps(iz2,jz1);
733 dx22 = _mm_sub_ps(ix2,jx2);
734 dy22 = _mm_sub_ps(iy2,jy2);
735 dz22 = _mm_sub_ps(iz2,jz2);
737 /* Calculate squared distance and things based on it */
738 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
739 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
740 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
741 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
742 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
743 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
744 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
745 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
746 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
748 rinv00 = gmx_mm_invsqrt_ps(rsq00);
749 rinv01 = gmx_mm_invsqrt_ps(rsq01);
750 rinv02 = gmx_mm_invsqrt_ps(rsq02);
751 rinv10 = gmx_mm_invsqrt_ps(rsq10);
752 rinv11 = gmx_mm_invsqrt_ps(rsq11);
753 rinv12 = gmx_mm_invsqrt_ps(rsq12);
754 rinv20 = gmx_mm_invsqrt_ps(rsq20);
755 rinv21 = gmx_mm_invsqrt_ps(rsq21);
756 rinv22 = gmx_mm_invsqrt_ps(rsq22);
758 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
759 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
760 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
761 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
762 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
763 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
764 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
765 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
766 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
768 fjx0 = _mm_setzero_ps();
769 fjy0 = _mm_setzero_ps();
770 fjz0 = _mm_setzero_ps();
771 fjx1 = _mm_setzero_ps();
772 fjy1 = _mm_setzero_ps();
773 fjz1 = _mm_setzero_ps();
774 fjx2 = _mm_setzero_ps();
775 fjy2 = _mm_setzero_ps();
776 fjz2 = _mm_setzero_ps();
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 if (gmx_mm_any_lt(rsq00,rcutoff2))
785 r00 = _mm_mul_ps(rsq00,rinv00);
786 r00 = _mm_andnot_ps(dummy_mask,r00);
788 /* REACTION-FIELD ELECTROSTATICS */
789 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
790 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
792 /* LENNARD-JONES DISPERSION/REPULSION */
794 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
795 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
796 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
797 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
798 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
800 d = _mm_sub_ps(r00,rswitch);
801 d = _mm_max_ps(d,_mm_setzero_ps());
802 d2 = _mm_mul_ps(d,d);
803 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)))))));
805 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
807 /* Evaluate switch function */
808 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
809 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
810 vvdw = _mm_mul_ps(vvdw,sw);
811 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 velec = _mm_and_ps(velec,cutoff_mask);
815 velec = _mm_andnot_ps(dummy_mask,velec);
816 velecsum = _mm_add_ps(velecsum,velec);
817 vvdw = _mm_and_ps(vvdw,cutoff_mask);
818 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
819 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
821 fscal = _mm_add_ps(felec,fvdw);
823 fscal = _mm_and_ps(fscal,cutoff_mask);
825 fscal = _mm_andnot_ps(dummy_mask,fscal);
827 /* Calculate temporary vectorial force */
828 tx = _mm_mul_ps(fscal,dx00);
829 ty = _mm_mul_ps(fscal,dy00);
830 tz = _mm_mul_ps(fscal,dz00);
832 /* Update vectorial force */
833 fix0 = _mm_add_ps(fix0,tx);
834 fiy0 = _mm_add_ps(fiy0,ty);
835 fiz0 = _mm_add_ps(fiz0,tz);
837 fjx0 = _mm_add_ps(fjx0,tx);
838 fjy0 = _mm_add_ps(fjy0,ty);
839 fjz0 = _mm_add_ps(fjz0,tz);
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 if (gmx_mm_any_lt(rsq01,rcutoff2))
850 /* REACTION-FIELD ELECTROSTATICS */
851 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
852 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
854 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
856 /* Update potential sum for this i atom from the interaction with this j atom. */
857 velec = _mm_and_ps(velec,cutoff_mask);
858 velec = _mm_andnot_ps(dummy_mask,velec);
859 velecsum = _mm_add_ps(velecsum,velec);
863 fscal = _mm_and_ps(fscal,cutoff_mask);
865 fscal = _mm_andnot_ps(dummy_mask,fscal);
867 /* Calculate temporary vectorial force */
868 tx = _mm_mul_ps(fscal,dx01);
869 ty = _mm_mul_ps(fscal,dy01);
870 tz = _mm_mul_ps(fscal,dz01);
872 /* Update vectorial force */
873 fix0 = _mm_add_ps(fix0,tx);
874 fiy0 = _mm_add_ps(fiy0,ty);
875 fiz0 = _mm_add_ps(fiz0,tz);
877 fjx1 = _mm_add_ps(fjx1,tx);
878 fjy1 = _mm_add_ps(fjy1,ty);
879 fjz1 = _mm_add_ps(fjz1,tz);
883 /**************************
884 * CALCULATE INTERACTIONS *
885 **************************/
887 if (gmx_mm_any_lt(rsq02,rcutoff2))
890 /* REACTION-FIELD ELECTROSTATICS */
891 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
892 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
894 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
896 /* Update potential sum for this i atom from the interaction with this j atom. */
897 velec = _mm_and_ps(velec,cutoff_mask);
898 velec = _mm_andnot_ps(dummy_mask,velec);
899 velecsum = _mm_add_ps(velecsum,velec);
903 fscal = _mm_and_ps(fscal,cutoff_mask);
905 fscal = _mm_andnot_ps(dummy_mask,fscal);
907 /* Calculate temporary vectorial force */
908 tx = _mm_mul_ps(fscal,dx02);
909 ty = _mm_mul_ps(fscal,dy02);
910 tz = _mm_mul_ps(fscal,dz02);
912 /* Update vectorial force */
913 fix0 = _mm_add_ps(fix0,tx);
914 fiy0 = _mm_add_ps(fiy0,ty);
915 fiz0 = _mm_add_ps(fiz0,tz);
917 fjx2 = _mm_add_ps(fjx2,tx);
918 fjy2 = _mm_add_ps(fjy2,ty);
919 fjz2 = _mm_add_ps(fjz2,tz);
923 /**************************
924 * CALCULATE INTERACTIONS *
925 **************************/
927 if (gmx_mm_any_lt(rsq10,rcutoff2))
930 /* REACTION-FIELD ELECTROSTATICS */
931 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
932 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
934 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
936 /* Update potential sum for this i atom from the interaction with this j atom. */
937 velec = _mm_and_ps(velec,cutoff_mask);
938 velec = _mm_andnot_ps(dummy_mask,velec);
939 velecsum = _mm_add_ps(velecsum,velec);
943 fscal = _mm_and_ps(fscal,cutoff_mask);
945 fscal = _mm_andnot_ps(dummy_mask,fscal);
947 /* Calculate temporary vectorial force */
948 tx = _mm_mul_ps(fscal,dx10);
949 ty = _mm_mul_ps(fscal,dy10);
950 tz = _mm_mul_ps(fscal,dz10);
952 /* Update vectorial force */
953 fix1 = _mm_add_ps(fix1,tx);
954 fiy1 = _mm_add_ps(fiy1,ty);
955 fiz1 = _mm_add_ps(fiz1,tz);
957 fjx0 = _mm_add_ps(fjx0,tx);
958 fjy0 = _mm_add_ps(fjy0,ty);
959 fjz0 = _mm_add_ps(fjz0,tz);
963 /**************************
964 * CALCULATE INTERACTIONS *
965 **************************/
967 if (gmx_mm_any_lt(rsq11,rcutoff2))
970 /* REACTION-FIELD ELECTROSTATICS */
971 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
972 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
974 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
976 /* Update potential sum for this i atom from the interaction with this j atom. */
977 velec = _mm_and_ps(velec,cutoff_mask);
978 velec = _mm_andnot_ps(dummy_mask,velec);
979 velecsum = _mm_add_ps(velecsum,velec);
983 fscal = _mm_and_ps(fscal,cutoff_mask);
985 fscal = _mm_andnot_ps(dummy_mask,fscal);
987 /* Calculate temporary vectorial force */
988 tx = _mm_mul_ps(fscal,dx11);
989 ty = _mm_mul_ps(fscal,dy11);
990 tz = _mm_mul_ps(fscal,dz11);
992 /* Update vectorial force */
993 fix1 = _mm_add_ps(fix1,tx);
994 fiy1 = _mm_add_ps(fiy1,ty);
995 fiz1 = _mm_add_ps(fiz1,tz);
997 fjx1 = _mm_add_ps(fjx1,tx);
998 fjy1 = _mm_add_ps(fjy1,ty);
999 fjz1 = _mm_add_ps(fjz1,tz);
1003 /**************************
1004 * CALCULATE INTERACTIONS *
1005 **************************/
1007 if (gmx_mm_any_lt(rsq12,rcutoff2))
1010 /* REACTION-FIELD ELECTROSTATICS */
1011 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
1012 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1014 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1016 /* Update potential sum for this i atom from the interaction with this j atom. */
1017 velec = _mm_and_ps(velec,cutoff_mask);
1018 velec = _mm_andnot_ps(dummy_mask,velec);
1019 velecsum = _mm_add_ps(velecsum,velec);
1023 fscal = _mm_and_ps(fscal,cutoff_mask);
1025 fscal = _mm_andnot_ps(dummy_mask,fscal);
1027 /* Calculate temporary vectorial force */
1028 tx = _mm_mul_ps(fscal,dx12);
1029 ty = _mm_mul_ps(fscal,dy12);
1030 tz = _mm_mul_ps(fscal,dz12);
1032 /* Update vectorial force */
1033 fix1 = _mm_add_ps(fix1,tx);
1034 fiy1 = _mm_add_ps(fiy1,ty);
1035 fiz1 = _mm_add_ps(fiz1,tz);
1037 fjx2 = _mm_add_ps(fjx2,tx);
1038 fjy2 = _mm_add_ps(fjy2,ty);
1039 fjz2 = _mm_add_ps(fjz2,tz);
1043 /**************************
1044 * CALCULATE INTERACTIONS *
1045 **************************/
1047 if (gmx_mm_any_lt(rsq20,rcutoff2))
1050 /* REACTION-FIELD ELECTROSTATICS */
1051 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
1052 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1054 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1056 /* Update potential sum for this i atom from the interaction with this j atom. */
1057 velec = _mm_and_ps(velec,cutoff_mask);
1058 velec = _mm_andnot_ps(dummy_mask,velec);
1059 velecsum = _mm_add_ps(velecsum,velec);
1063 fscal = _mm_and_ps(fscal,cutoff_mask);
1065 fscal = _mm_andnot_ps(dummy_mask,fscal);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm_mul_ps(fscal,dx20);
1069 ty = _mm_mul_ps(fscal,dy20);
1070 tz = _mm_mul_ps(fscal,dz20);
1072 /* Update vectorial force */
1073 fix2 = _mm_add_ps(fix2,tx);
1074 fiy2 = _mm_add_ps(fiy2,ty);
1075 fiz2 = _mm_add_ps(fiz2,tz);
1077 fjx0 = _mm_add_ps(fjx0,tx);
1078 fjy0 = _mm_add_ps(fjy0,ty);
1079 fjz0 = _mm_add_ps(fjz0,tz);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 if (gmx_mm_any_lt(rsq21,rcutoff2))
1090 /* REACTION-FIELD ELECTROSTATICS */
1091 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1092 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1094 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1096 /* Update potential sum for this i atom from the interaction with this j atom. */
1097 velec = _mm_and_ps(velec,cutoff_mask);
1098 velec = _mm_andnot_ps(dummy_mask,velec);
1099 velecsum = _mm_add_ps(velecsum,velec);
1103 fscal = _mm_and_ps(fscal,cutoff_mask);
1105 fscal = _mm_andnot_ps(dummy_mask,fscal);
1107 /* Calculate temporary vectorial force */
1108 tx = _mm_mul_ps(fscal,dx21);
1109 ty = _mm_mul_ps(fscal,dy21);
1110 tz = _mm_mul_ps(fscal,dz21);
1112 /* Update vectorial force */
1113 fix2 = _mm_add_ps(fix2,tx);
1114 fiy2 = _mm_add_ps(fiy2,ty);
1115 fiz2 = _mm_add_ps(fiz2,tz);
1117 fjx1 = _mm_add_ps(fjx1,tx);
1118 fjy1 = _mm_add_ps(fjy1,ty);
1119 fjz1 = _mm_add_ps(fjz1,tz);
1123 /**************************
1124 * CALCULATE INTERACTIONS *
1125 **************************/
1127 if (gmx_mm_any_lt(rsq22,rcutoff2))
1130 /* REACTION-FIELD ELECTROSTATICS */
1131 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1132 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1134 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1136 /* Update potential sum for this i atom from the interaction with this j atom. */
1137 velec = _mm_and_ps(velec,cutoff_mask);
1138 velec = _mm_andnot_ps(dummy_mask,velec);
1139 velecsum = _mm_add_ps(velecsum,velec);
1143 fscal = _mm_and_ps(fscal,cutoff_mask);
1145 fscal = _mm_andnot_ps(dummy_mask,fscal);
1147 /* Calculate temporary vectorial force */
1148 tx = _mm_mul_ps(fscal,dx22);
1149 ty = _mm_mul_ps(fscal,dy22);
1150 tz = _mm_mul_ps(fscal,dz22);
1152 /* Update vectorial force */
1153 fix2 = _mm_add_ps(fix2,tx);
1154 fiy2 = _mm_add_ps(fiy2,ty);
1155 fiz2 = _mm_add_ps(fiz2,tz);
1157 fjx2 = _mm_add_ps(fjx2,tx);
1158 fjy2 = _mm_add_ps(fjy2,ty);
1159 fjz2 = _mm_add_ps(fjz2,tz);
1163 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1164 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1165 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1166 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1168 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1169 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1171 /* Inner loop uses 359 flops */
1174 /* End of innermost loop */
1176 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1177 f+i_coord_offset,fshift+i_shift_offset);
1180 /* Update potential energies */
1181 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1182 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1184 /* Increment number of inner iterations */
1185 inneriter += j_index_end - j_index_start;
1187 /* Outer loop uses 20 flops */
1190 /* Increment number of outer iterations */
1193 /* Update outer/inner flops */
1195 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*359);
1198 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_single
1199 * Electrostatics interaction: ReactionField
1200 * VdW interaction: LennardJones
1201 * Geometry: Water3-Water3
1202 * Calculate force/pot: Force
1205 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_single
1206 (t_nblist * gmx_restrict nlist,
1207 rvec * gmx_restrict xx,
1208 rvec * gmx_restrict ff,
1209 t_forcerec * gmx_restrict fr,
1210 t_mdatoms * gmx_restrict mdatoms,
1211 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1212 t_nrnb * gmx_restrict nrnb)
1214 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1215 * just 0 for non-waters.
1216 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1217 * jnr indices corresponding to data put in the four positions in the SIMD register.
1219 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1220 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1221 int jnrA,jnrB,jnrC,jnrD;
1222 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1223 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1224 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1225 real rcutoff_scalar;
1226 real *shiftvec,*fshift,*x,*f;
1227 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1228 real scratch[4*DIM];
1229 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1231 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1233 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1235 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1236 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1237 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1238 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1239 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1240 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1241 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1242 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1243 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1244 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1245 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1246 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1247 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1248 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1249 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1250 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1251 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1254 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1257 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1258 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1259 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1260 real rswitch_scalar,d_scalar;
1261 __m128 dummy_mask,cutoff_mask;
1262 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1263 __m128 one = _mm_set1_ps(1.0);
1264 __m128 two = _mm_set1_ps(2.0);
1270 jindex = nlist->jindex;
1272 shiftidx = nlist->shift;
1274 shiftvec = fr->shift_vec[0];
1275 fshift = fr->fshift[0];
1276 facel = _mm_set1_ps(fr->epsfac);
1277 charge = mdatoms->chargeA;
1278 krf = _mm_set1_ps(fr->ic->k_rf);
1279 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1280 crf = _mm_set1_ps(fr->ic->c_rf);
1281 nvdwtype = fr->ntype;
1282 vdwparam = fr->nbfp;
1283 vdwtype = mdatoms->typeA;
1285 /* Setup water-specific parameters */
1286 inr = nlist->iinr[0];
1287 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1288 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1289 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1290 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1292 jq0 = _mm_set1_ps(charge[inr+0]);
1293 jq1 = _mm_set1_ps(charge[inr+1]);
1294 jq2 = _mm_set1_ps(charge[inr+2]);
1295 vdwjidx0A = 2*vdwtype[inr+0];
1296 qq00 = _mm_mul_ps(iq0,jq0);
1297 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1298 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1299 qq01 = _mm_mul_ps(iq0,jq1);
1300 qq02 = _mm_mul_ps(iq0,jq2);
1301 qq10 = _mm_mul_ps(iq1,jq0);
1302 qq11 = _mm_mul_ps(iq1,jq1);
1303 qq12 = _mm_mul_ps(iq1,jq2);
1304 qq20 = _mm_mul_ps(iq2,jq0);
1305 qq21 = _mm_mul_ps(iq2,jq1);
1306 qq22 = _mm_mul_ps(iq2,jq2);
1308 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1309 rcutoff_scalar = fr->rcoulomb;
1310 rcutoff = _mm_set1_ps(rcutoff_scalar);
1311 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1313 rswitch_scalar = fr->rvdw_switch;
1314 rswitch = _mm_set1_ps(rswitch_scalar);
1315 /* Setup switch parameters */
1316 d_scalar = rcutoff_scalar-rswitch_scalar;
1317 d = _mm_set1_ps(d_scalar);
1318 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1319 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1320 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1321 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1322 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1323 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1325 /* Avoid stupid compiler warnings */
1326 jnrA = jnrB = jnrC = jnrD = 0;
1327 j_coord_offsetA = 0;
1328 j_coord_offsetB = 0;
1329 j_coord_offsetC = 0;
1330 j_coord_offsetD = 0;
1335 for(iidx=0;iidx<4*DIM;iidx++)
1337 scratch[iidx] = 0.0;
1340 /* Start outer loop over neighborlists */
1341 for(iidx=0; iidx<nri; iidx++)
1343 /* Load shift vector for this list */
1344 i_shift_offset = DIM*shiftidx[iidx];
1346 /* Load limits for loop over neighbors */
1347 j_index_start = jindex[iidx];
1348 j_index_end = jindex[iidx+1];
1350 /* Get outer coordinate index */
1352 i_coord_offset = DIM*inr;
1354 /* Load i particle coords and add shift vector */
1355 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1356 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1358 fix0 = _mm_setzero_ps();
1359 fiy0 = _mm_setzero_ps();
1360 fiz0 = _mm_setzero_ps();
1361 fix1 = _mm_setzero_ps();
1362 fiy1 = _mm_setzero_ps();
1363 fiz1 = _mm_setzero_ps();
1364 fix2 = _mm_setzero_ps();
1365 fiy2 = _mm_setzero_ps();
1366 fiz2 = _mm_setzero_ps();
1368 /* Start inner kernel loop */
1369 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1372 /* Get j neighbor index, and coordinate index */
1374 jnrB = jjnr[jidx+1];
1375 jnrC = jjnr[jidx+2];
1376 jnrD = jjnr[jidx+3];
1377 j_coord_offsetA = DIM*jnrA;
1378 j_coord_offsetB = DIM*jnrB;
1379 j_coord_offsetC = DIM*jnrC;
1380 j_coord_offsetD = DIM*jnrD;
1382 /* load j atom coordinates */
1383 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1384 x+j_coord_offsetC,x+j_coord_offsetD,
1385 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1387 /* Calculate displacement vector */
1388 dx00 = _mm_sub_ps(ix0,jx0);
1389 dy00 = _mm_sub_ps(iy0,jy0);
1390 dz00 = _mm_sub_ps(iz0,jz0);
1391 dx01 = _mm_sub_ps(ix0,jx1);
1392 dy01 = _mm_sub_ps(iy0,jy1);
1393 dz01 = _mm_sub_ps(iz0,jz1);
1394 dx02 = _mm_sub_ps(ix0,jx2);
1395 dy02 = _mm_sub_ps(iy0,jy2);
1396 dz02 = _mm_sub_ps(iz0,jz2);
1397 dx10 = _mm_sub_ps(ix1,jx0);
1398 dy10 = _mm_sub_ps(iy1,jy0);
1399 dz10 = _mm_sub_ps(iz1,jz0);
1400 dx11 = _mm_sub_ps(ix1,jx1);
1401 dy11 = _mm_sub_ps(iy1,jy1);
1402 dz11 = _mm_sub_ps(iz1,jz1);
1403 dx12 = _mm_sub_ps(ix1,jx2);
1404 dy12 = _mm_sub_ps(iy1,jy2);
1405 dz12 = _mm_sub_ps(iz1,jz2);
1406 dx20 = _mm_sub_ps(ix2,jx0);
1407 dy20 = _mm_sub_ps(iy2,jy0);
1408 dz20 = _mm_sub_ps(iz2,jz0);
1409 dx21 = _mm_sub_ps(ix2,jx1);
1410 dy21 = _mm_sub_ps(iy2,jy1);
1411 dz21 = _mm_sub_ps(iz2,jz1);
1412 dx22 = _mm_sub_ps(ix2,jx2);
1413 dy22 = _mm_sub_ps(iy2,jy2);
1414 dz22 = _mm_sub_ps(iz2,jz2);
1416 /* Calculate squared distance and things based on it */
1417 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1418 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1419 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1420 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1421 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1422 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1423 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1424 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1425 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1427 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1428 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1429 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1430 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1431 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1432 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1433 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1434 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1435 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1437 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1438 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1439 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1440 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1441 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1442 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1443 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1444 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1445 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1447 fjx0 = _mm_setzero_ps();
1448 fjy0 = _mm_setzero_ps();
1449 fjz0 = _mm_setzero_ps();
1450 fjx1 = _mm_setzero_ps();
1451 fjy1 = _mm_setzero_ps();
1452 fjz1 = _mm_setzero_ps();
1453 fjx2 = _mm_setzero_ps();
1454 fjy2 = _mm_setzero_ps();
1455 fjz2 = _mm_setzero_ps();
1457 /**************************
1458 * CALCULATE INTERACTIONS *
1459 **************************/
1461 if (gmx_mm_any_lt(rsq00,rcutoff2))
1464 r00 = _mm_mul_ps(rsq00,rinv00);
1466 /* REACTION-FIELD ELECTROSTATICS */
1467 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1469 /* LENNARD-JONES DISPERSION/REPULSION */
1471 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1472 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1473 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1474 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1475 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1477 d = _mm_sub_ps(r00,rswitch);
1478 d = _mm_max_ps(d,_mm_setzero_ps());
1479 d2 = _mm_mul_ps(d,d);
1480 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)))))));
1482 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1484 /* Evaluate switch function */
1485 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1486 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1487 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1489 fscal = _mm_add_ps(felec,fvdw);
1491 fscal = _mm_and_ps(fscal,cutoff_mask);
1493 /* Calculate temporary vectorial force */
1494 tx = _mm_mul_ps(fscal,dx00);
1495 ty = _mm_mul_ps(fscal,dy00);
1496 tz = _mm_mul_ps(fscal,dz00);
1498 /* Update vectorial force */
1499 fix0 = _mm_add_ps(fix0,tx);
1500 fiy0 = _mm_add_ps(fiy0,ty);
1501 fiz0 = _mm_add_ps(fiz0,tz);
1503 fjx0 = _mm_add_ps(fjx0,tx);
1504 fjy0 = _mm_add_ps(fjy0,ty);
1505 fjz0 = _mm_add_ps(fjz0,tz);
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1513 if (gmx_mm_any_lt(rsq01,rcutoff2))
1516 /* REACTION-FIELD ELECTROSTATICS */
1517 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1519 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1523 fscal = _mm_and_ps(fscal,cutoff_mask);
1525 /* Calculate temporary vectorial force */
1526 tx = _mm_mul_ps(fscal,dx01);
1527 ty = _mm_mul_ps(fscal,dy01);
1528 tz = _mm_mul_ps(fscal,dz01);
1530 /* Update vectorial force */
1531 fix0 = _mm_add_ps(fix0,tx);
1532 fiy0 = _mm_add_ps(fiy0,ty);
1533 fiz0 = _mm_add_ps(fiz0,tz);
1535 fjx1 = _mm_add_ps(fjx1,tx);
1536 fjy1 = _mm_add_ps(fjy1,ty);
1537 fjz1 = _mm_add_ps(fjz1,tz);
1541 /**************************
1542 * CALCULATE INTERACTIONS *
1543 **************************/
1545 if (gmx_mm_any_lt(rsq02,rcutoff2))
1548 /* REACTION-FIELD ELECTROSTATICS */
1549 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1551 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1555 fscal = _mm_and_ps(fscal,cutoff_mask);
1557 /* Calculate temporary vectorial force */
1558 tx = _mm_mul_ps(fscal,dx02);
1559 ty = _mm_mul_ps(fscal,dy02);
1560 tz = _mm_mul_ps(fscal,dz02);
1562 /* Update vectorial force */
1563 fix0 = _mm_add_ps(fix0,tx);
1564 fiy0 = _mm_add_ps(fiy0,ty);
1565 fiz0 = _mm_add_ps(fiz0,tz);
1567 fjx2 = _mm_add_ps(fjx2,tx);
1568 fjy2 = _mm_add_ps(fjy2,ty);
1569 fjz2 = _mm_add_ps(fjz2,tz);
1573 /**************************
1574 * CALCULATE INTERACTIONS *
1575 **************************/
1577 if (gmx_mm_any_lt(rsq10,rcutoff2))
1580 /* REACTION-FIELD ELECTROSTATICS */
1581 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1583 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1587 fscal = _mm_and_ps(fscal,cutoff_mask);
1589 /* Calculate temporary vectorial force */
1590 tx = _mm_mul_ps(fscal,dx10);
1591 ty = _mm_mul_ps(fscal,dy10);
1592 tz = _mm_mul_ps(fscal,dz10);
1594 /* Update vectorial force */
1595 fix1 = _mm_add_ps(fix1,tx);
1596 fiy1 = _mm_add_ps(fiy1,ty);
1597 fiz1 = _mm_add_ps(fiz1,tz);
1599 fjx0 = _mm_add_ps(fjx0,tx);
1600 fjy0 = _mm_add_ps(fjy0,ty);
1601 fjz0 = _mm_add_ps(fjz0,tz);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 if (gmx_mm_any_lt(rsq11,rcutoff2))
1612 /* REACTION-FIELD ELECTROSTATICS */
1613 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1615 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1619 fscal = _mm_and_ps(fscal,cutoff_mask);
1621 /* Calculate temporary vectorial force */
1622 tx = _mm_mul_ps(fscal,dx11);
1623 ty = _mm_mul_ps(fscal,dy11);
1624 tz = _mm_mul_ps(fscal,dz11);
1626 /* Update vectorial force */
1627 fix1 = _mm_add_ps(fix1,tx);
1628 fiy1 = _mm_add_ps(fiy1,ty);
1629 fiz1 = _mm_add_ps(fiz1,tz);
1631 fjx1 = _mm_add_ps(fjx1,tx);
1632 fjy1 = _mm_add_ps(fjy1,ty);
1633 fjz1 = _mm_add_ps(fjz1,tz);
1637 /**************************
1638 * CALCULATE INTERACTIONS *
1639 **************************/
1641 if (gmx_mm_any_lt(rsq12,rcutoff2))
1644 /* REACTION-FIELD ELECTROSTATICS */
1645 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1647 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1651 fscal = _mm_and_ps(fscal,cutoff_mask);
1653 /* Calculate temporary vectorial force */
1654 tx = _mm_mul_ps(fscal,dx12);
1655 ty = _mm_mul_ps(fscal,dy12);
1656 tz = _mm_mul_ps(fscal,dz12);
1658 /* Update vectorial force */
1659 fix1 = _mm_add_ps(fix1,tx);
1660 fiy1 = _mm_add_ps(fiy1,ty);
1661 fiz1 = _mm_add_ps(fiz1,tz);
1663 fjx2 = _mm_add_ps(fjx2,tx);
1664 fjy2 = _mm_add_ps(fjy2,ty);
1665 fjz2 = _mm_add_ps(fjz2,tz);
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1673 if (gmx_mm_any_lt(rsq20,rcutoff2))
1676 /* REACTION-FIELD ELECTROSTATICS */
1677 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1679 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1683 fscal = _mm_and_ps(fscal,cutoff_mask);
1685 /* Calculate temporary vectorial force */
1686 tx = _mm_mul_ps(fscal,dx20);
1687 ty = _mm_mul_ps(fscal,dy20);
1688 tz = _mm_mul_ps(fscal,dz20);
1690 /* Update vectorial force */
1691 fix2 = _mm_add_ps(fix2,tx);
1692 fiy2 = _mm_add_ps(fiy2,ty);
1693 fiz2 = _mm_add_ps(fiz2,tz);
1695 fjx0 = _mm_add_ps(fjx0,tx);
1696 fjy0 = _mm_add_ps(fjy0,ty);
1697 fjz0 = _mm_add_ps(fjz0,tz);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 if (gmx_mm_any_lt(rsq21,rcutoff2))
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1711 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1715 fscal = _mm_and_ps(fscal,cutoff_mask);
1717 /* Calculate temporary vectorial force */
1718 tx = _mm_mul_ps(fscal,dx21);
1719 ty = _mm_mul_ps(fscal,dy21);
1720 tz = _mm_mul_ps(fscal,dz21);
1722 /* Update vectorial force */
1723 fix2 = _mm_add_ps(fix2,tx);
1724 fiy2 = _mm_add_ps(fiy2,ty);
1725 fiz2 = _mm_add_ps(fiz2,tz);
1727 fjx1 = _mm_add_ps(fjx1,tx);
1728 fjy1 = _mm_add_ps(fjy1,ty);
1729 fjz1 = _mm_add_ps(fjz1,tz);
1733 /**************************
1734 * CALCULATE INTERACTIONS *
1735 **************************/
1737 if (gmx_mm_any_lt(rsq22,rcutoff2))
1740 /* REACTION-FIELD ELECTROSTATICS */
1741 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1743 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1747 fscal = _mm_and_ps(fscal,cutoff_mask);
1749 /* Calculate temporary vectorial force */
1750 tx = _mm_mul_ps(fscal,dx22);
1751 ty = _mm_mul_ps(fscal,dy22);
1752 tz = _mm_mul_ps(fscal,dz22);
1754 /* Update vectorial force */
1755 fix2 = _mm_add_ps(fix2,tx);
1756 fiy2 = _mm_add_ps(fiy2,ty);
1757 fiz2 = _mm_add_ps(fiz2,tz);
1759 fjx2 = _mm_add_ps(fjx2,tx);
1760 fjy2 = _mm_add_ps(fjy2,ty);
1761 fjz2 = _mm_add_ps(fjz2,tz);
1765 fjptrA = f+j_coord_offsetA;
1766 fjptrB = f+j_coord_offsetB;
1767 fjptrC = f+j_coord_offsetC;
1768 fjptrD = f+j_coord_offsetD;
1770 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1771 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1773 /* Inner loop uses 301 flops */
1776 if(jidx<j_index_end)
1779 /* Get j neighbor index, and coordinate index */
1780 jnrlistA = jjnr[jidx];
1781 jnrlistB = jjnr[jidx+1];
1782 jnrlistC = jjnr[jidx+2];
1783 jnrlistD = jjnr[jidx+3];
1784 /* Sign of each element will be negative for non-real atoms.
1785 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1786 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1788 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1789 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1790 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1791 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1792 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1793 j_coord_offsetA = DIM*jnrA;
1794 j_coord_offsetB = DIM*jnrB;
1795 j_coord_offsetC = DIM*jnrC;
1796 j_coord_offsetD = DIM*jnrD;
1798 /* load j atom coordinates */
1799 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1800 x+j_coord_offsetC,x+j_coord_offsetD,
1801 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1803 /* Calculate displacement vector */
1804 dx00 = _mm_sub_ps(ix0,jx0);
1805 dy00 = _mm_sub_ps(iy0,jy0);
1806 dz00 = _mm_sub_ps(iz0,jz0);
1807 dx01 = _mm_sub_ps(ix0,jx1);
1808 dy01 = _mm_sub_ps(iy0,jy1);
1809 dz01 = _mm_sub_ps(iz0,jz1);
1810 dx02 = _mm_sub_ps(ix0,jx2);
1811 dy02 = _mm_sub_ps(iy0,jy2);
1812 dz02 = _mm_sub_ps(iz0,jz2);
1813 dx10 = _mm_sub_ps(ix1,jx0);
1814 dy10 = _mm_sub_ps(iy1,jy0);
1815 dz10 = _mm_sub_ps(iz1,jz0);
1816 dx11 = _mm_sub_ps(ix1,jx1);
1817 dy11 = _mm_sub_ps(iy1,jy1);
1818 dz11 = _mm_sub_ps(iz1,jz1);
1819 dx12 = _mm_sub_ps(ix1,jx2);
1820 dy12 = _mm_sub_ps(iy1,jy2);
1821 dz12 = _mm_sub_ps(iz1,jz2);
1822 dx20 = _mm_sub_ps(ix2,jx0);
1823 dy20 = _mm_sub_ps(iy2,jy0);
1824 dz20 = _mm_sub_ps(iz2,jz0);
1825 dx21 = _mm_sub_ps(ix2,jx1);
1826 dy21 = _mm_sub_ps(iy2,jy1);
1827 dz21 = _mm_sub_ps(iz2,jz1);
1828 dx22 = _mm_sub_ps(ix2,jx2);
1829 dy22 = _mm_sub_ps(iy2,jy2);
1830 dz22 = _mm_sub_ps(iz2,jz2);
1832 /* Calculate squared distance and things based on it */
1833 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1834 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1835 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1836 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1837 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1838 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1839 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1840 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1841 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1843 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1844 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1845 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1846 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1847 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1848 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1849 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1850 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1851 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1853 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1854 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1855 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1856 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1857 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1858 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1859 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1860 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1861 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1863 fjx0 = _mm_setzero_ps();
1864 fjy0 = _mm_setzero_ps();
1865 fjz0 = _mm_setzero_ps();
1866 fjx1 = _mm_setzero_ps();
1867 fjy1 = _mm_setzero_ps();
1868 fjz1 = _mm_setzero_ps();
1869 fjx2 = _mm_setzero_ps();
1870 fjy2 = _mm_setzero_ps();
1871 fjz2 = _mm_setzero_ps();
1873 /**************************
1874 * CALCULATE INTERACTIONS *
1875 **************************/
1877 if (gmx_mm_any_lt(rsq00,rcutoff2))
1880 r00 = _mm_mul_ps(rsq00,rinv00);
1881 r00 = _mm_andnot_ps(dummy_mask,r00);
1883 /* REACTION-FIELD ELECTROSTATICS */
1884 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1886 /* LENNARD-JONES DISPERSION/REPULSION */
1888 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1889 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1890 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1891 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1892 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1894 d = _mm_sub_ps(r00,rswitch);
1895 d = _mm_max_ps(d,_mm_setzero_ps());
1896 d2 = _mm_mul_ps(d,d);
1897 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)))))));
1899 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1901 /* Evaluate switch function */
1902 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1903 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1904 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1906 fscal = _mm_add_ps(felec,fvdw);
1908 fscal = _mm_and_ps(fscal,cutoff_mask);
1910 fscal = _mm_andnot_ps(dummy_mask,fscal);
1912 /* Calculate temporary vectorial force */
1913 tx = _mm_mul_ps(fscal,dx00);
1914 ty = _mm_mul_ps(fscal,dy00);
1915 tz = _mm_mul_ps(fscal,dz00);
1917 /* Update vectorial force */
1918 fix0 = _mm_add_ps(fix0,tx);
1919 fiy0 = _mm_add_ps(fiy0,ty);
1920 fiz0 = _mm_add_ps(fiz0,tz);
1922 fjx0 = _mm_add_ps(fjx0,tx);
1923 fjy0 = _mm_add_ps(fjy0,ty);
1924 fjz0 = _mm_add_ps(fjz0,tz);
1928 /**************************
1929 * CALCULATE INTERACTIONS *
1930 **************************/
1932 if (gmx_mm_any_lt(rsq01,rcutoff2))
1935 /* REACTION-FIELD ELECTROSTATICS */
1936 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1938 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1942 fscal = _mm_and_ps(fscal,cutoff_mask);
1944 fscal = _mm_andnot_ps(dummy_mask,fscal);
1946 /* Calculate temporary vectorial force */
1947 tx = _mm_mul_ps(fscal,dx01);
1948 ty = _mm_mul_ps(fscal,dy01);
1949 tz = _mm_mul_ps(fscal,dz01);
1951 /* Update vectorial force */
1952 fix0 = _mm_add_ps(fix0,tx);
1953 fiy0 = _mm_add_ps(fiy0,ty);
1954 fiz0 = _mm_add_ps(fiz0,tz);
1956 fjx1 = _mm_add_ps(fjx1,tx);
1957 fjy1 = _mm_add_ps(fjy1,ty);
1958 fjz1 = _mm_add_ps(fjz1,tz);
1962 /**************************
1963 * CALCULATE INTERACTIONS *
1964 **************************/
1966 if (gmx_mm_any_lt(rsq02,rcutoff2))
1969 /* REACTION-FIELD ELECTROSTATICS */
1970 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1972 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1976 fscal = _mm_and_ps(fscal,cutoff_mask);
1978 fscal = _mm_andnot_ps(dummy_mask,fscal);
1980 /* Calculate temporary vectorial force */
1981 tx = _mm_mul_ps(fscal,dx02);
1982 ty = _mm_mul_ps(fscal,dy02);
1983 tz = _mm_mul_ps(fscal,dz02);
1985 /* Update vectorial force */
1986 fix0 = _mm_add_ps(fix0,tx);
1987 fiy0 = _mm_add_ps(fiy0,ty);
1988 fiz0 = _mm_add_ps(fiz0,tz);
1990 fjx2 = _mm_add_ps(fjx2,tx);
1991 fjy2 = _mm_add_ps(fjy2,ty);
1992 fjz2 = _mm_add_ps(fjz2,tz);
1996 /**************************
1997 * CALCULATE INTERACTIONS *
1998 **************************/
2000 if (gmx_mm_any_lt(rsq10,rcutoff2))
2003 /* REACTION-FIELD ELECTROSTATICS */
2004 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
2006 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2010 fscal = _mm_and_ps(fscal,cutoff_mask);
2012 fscal = _mm_andnot_ps(dummy_mask,fscal);
2014 /* Calculate temporary vectorial force */
2015 tx = _mm_mul_ps(fscal,dx10);
2016 ty = _mm_mul_ps(fscal,dy10);
2017 tz = _mm_mul_ps(fscal,dz10);
2019 /* Update vectorial force */
2020 fix1 = _mm_add_ps(fix1,tx);
2021 fiy1 = _mm_add_ps(fiy1,ty);
2022 fiz1 = _mm_add_ps(fiz1,tz);
2024 fjx0 = _mm_add_ps(fjx0,tx);
2025 fjy0 = _mm_add_ps(fjy0,ty);
2026 fjz0 = _mm_add_ps(fjz0,tz);
2030 /**************************
2031 * CALCULATE INTERACTIONS *
2032 **************************/
2034 if (gmx_mm_any_lt(rsq11,rcutoff2))
2037 /* REACTION-FIELD ELECTROSTATICS */
2038 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2040 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2044 fscal = _mm_and_ps(fscal,cutoff_mask);
2046 fscal = _mm_andnot_ps(dummy_mask,fscal);
2048 /* Calculate temporary vectorial force */
2049 tx = _mm_mul_ps(fscal,dx11);
2050 ty = _mm_mul_ps(fscal,dy11);
2051 tz = _mm_mul_ps(fscal,dz11);
2053 /* Update vectorial force */
2054 fix1 = _mm_add_ps(fix1,tx);
2055 fiy1 = _mm_add_ps(fiy1,ty);
2056 fiz1 = _mm_add_ps(fiz1,tz);
2058 fjx1 = _mm_add_ps(fjx1,tx);
2059 fjy1 = _mm_add_ps(fjy1,ty);
2060 fjz1 = _mm_add_ps(fjz1,tz);
2064 /**************************
2065 * CALCULATE INTERACTIONS *
2066 **************************/
2068 if (gmx_mm_any_lt(rsq12,rcutoff2))
2071 /* REACTION-FIELD ELECTROSTATICS */
2072 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2074 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2078 fscal = _mm_and_ps(fscal,cutoff_mask);
2080 fscal = _mm_andnot_ps(dummy_mask,fscal);
2082 /* Calculate temporary vectorial force */
2083 tx = _mm_mul_ps(fscal,dx12);
2084 ty = _mm_mul_ps(fscal,dy12);
2085 tz = _mm_mul_ps(fscal,dz12);
2087 /* Update vectorial force */
2088 fix1 = _mm_add_ps(fix1,tx);
2089 fiy1 = _mm_add_ps(fiy1,ty);
2090 fiz1 = _mm_add_ps(fiz1,tz);
2092 fjx2 = _mm_add_ps(fjx2,tx);
2093 fjy2 = _mm_add_ps(fjy2,ty);
2094 fjz2 = _mm_add_ps(fjz2,tz);
2098 /**************************
2099 * CALCULATE INTERACTIONS *
2100 **************************/
2102 if (gmx_mm_any_lt(rsq20,rcutoff2))
2105 /* REACTION-FIELD ELECTROSTATICS */
2106 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
2108 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2112 fscal = _mm_and_ps(fscal,cutoff_mask);
2114 fscal = _mm_andnot_ps(dummy_mask,fscal);
2116 /* Calculate temporary vectorial force */
2117 tx = _mm_mul_ps(fscal,dx20);
2118 ty = _mm_mul_ps(fscal,dy20);
2119 tz = _mm_mul_ps(fscal,dz20);
2121 /* Update vectorial force */
2122 fix2 = _mm_add_ps(fix2,tx);
2123 fiy2 = _mm_add_ps(fiy2,ty);
2124 fiz2 = _mm_add_ps(fiz2,tz);
2126 fjx0 = _mm_add_ps(fjx0,tx);
2127 fjy0 = _mm_add_ps(fjy0,ty);
2128 fjz0 = _mm_add_ps(fjz0,tz);
2132 /**************************
2133 * CALCULATE INTERACTIONS *
2134 **************************/
2136 if (gmx_mm_any_lt(rsq21,rcutoff2))
2139 /* REACTION-FIELD ELECTROSTATICS */
2140 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2142 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2146 fscal = _mm_and_ps(fscal,cutoff_mask);
2148 fscal = _mm_andnot_ps(dummy_mask,fscal);
2150 /* Calculate temporary vectorial force */
2151 tx = _mm_mul_ps(fscal,dx21);
2152 ty = _mm_mul_ps(fscal,dy21);
2153 tz = _mm_mul_ps(fscal,dz21);
2155 /* Update vectorial force */
2156 fix2 = _mm_add_ps(fix2,tx);
2157 fiy2 = _mm_add_ps(fiy2,ty);
2158 fiz2 = _mm_add_ps(fiz2,tz);
2160 fjx1 = _mm_add_ps(fjx1,tx);
2161 fjy1 = _mm_add_ps(fjy1,ty);
2162 fjz1 = _mm_add_ps(fjz1,tz);
2166 /**************************
2167 * CALCULATE INTERACTIONS *
2168 **************************/
2170 if (gmx_mm_any_lt(rsq22,rcutoff2))
2173 /* REACTION-FIELD ELECTROSTATICS */
2174 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2176 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2180 fscal = _mm_and_ps(fscal,cutoff_mask);
2182 fscal = _mm_andnot_ps(dummy_mask,fscal);
2184 /* Calculate temporary vectorial force */
2185 tx = _mm_mul_ps(fscal,dx22);
2186 ty = _mm_mul_ps(fscal,dy22);
2187 tz = _mm_mul_ps(fscal,dz22);
2189 /* Update vectorial force */
2190 fix2 = _mm_add_ps(fix2,tx);
2191 fiy2 = _mm_add_ps(fiy2,ty);
2192 fiz2 = _mm_add_ps(fiz2,tz);
2194 fjx2 = _mm_add_ps(fjx2,tx);
2195 fjy2 = _mm_add_ps(fjy2,ty);
2196 fjz2 = _mm_add_ps(fjz2,tz);
2200 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2201 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2202 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2203 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2205 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2206 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2208 /* Inner loop uses 302 flops */
2211 /* End of innermost loop */
2213 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2214 f+i_coord_offset,fshift+i_shift_offset);
2216 /* Increment number of inner iterations */
2217 inneriter += j_index_end - j_index_start;
2219 /* Outer loop uses 18 flops */
2222 /* Increment number of outer iterations */
2225 /* Update outer/inner flops */
2227 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*302);