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Fix segmentation fault in minimize
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sse4_1_single.cpp
blob19a7d3a1cd48755864a15b901cda001190ed8a5a
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
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34 */
35 /*
36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_sse4_1_single.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_sse4_1_single
51 * Electrostatics interaction: Ewald
52 * VdW interaction: None
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_sse4_1_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
65 {
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
80 real scratch[4*DIM];
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 int vdwioffset0;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwioffset1;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 int vdwioffset2;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
94 real *charge;
95 __m128i ewitab;
96 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
97 real *ewtab;
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
102 x = xx[0];
103 f = ff[0];
104
105 nri = nlist->nri;
106 iinr = nlist->iinr;
107 jindex = nlist->jindex;
108 jjnr = nlist->jjnr;
109 shiftidx = nlist->shift;
110 gid = nlist->gid;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->ic->epsfac);
114 charge = mdatoms->chargeA;
115
116 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
117 ewtab = fr->ic->tabq_coul_FDV0;
118 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
119 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
120
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
124 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
125 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
126
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->ic->rcoulomb;
129 rcutoff = _mm_set1_ps(rcutoff_scalar);
130 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
131
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = 0;
134 j_coord_offsetA = 0;
135 j_coord_offsetB = 0;
136 j_coord_offsetC = 0;
137 j_coord_offsetD = 0;
138
139 outeriter = 0;
140 inneriter = 0;
141
142 for(iidx=0;iidx<4*DIM;iidx++)
143 {
144 scratch[iidx] = 0.0;
145 }
146
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
149 {
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
152
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
156
157 /* Get outer coordinate index */
158 inr = iinr[iidx];
159 i_coord_offset = DIM*inr;
160
161 /* Load i particle coords and add shift vector */
162 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
163 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
164
165 fix0 = _mm_setzero_ps();
166 fiy0 = _mm_setzero_ps();
167 fiz0 = _mm_setzero_ps();
168 fix1 = _mm_setzero_ps();
169 fiy1 = _mm_setzero_ps();
170 fiz1 = _mm_setzero_ps();
171 fix2 = _mm_setzero_ps();
172 fiy2 = _mm_setzero_ps();
173 fiz2 = _mm_setzero_ps();
174
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
177
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
180 {
181
182 /* Get j neighbor index, and coordinate index */
183 jnrA = jjnr[jidx];
184 jnrB = jjnr[jidx+1];
185 jnrC = jjnr[jidx+2];
186 jnrD = jjnr[jidx+3];
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
191
192 /* load j atom coordinates */
193 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
195 &jx0,&jy0,&jz0);
196
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_ps(ix0,jx0);
199 dy00 = _mm_sub_ps(iy0,jy0);
200 dz00 = _mm_sub_ps(iz0,jz0);
201 dx10 = _mm_sub_ps(ix1,jx0);
202 dy10 = _mm_sub_ps(iy1,jy0);
203 dz10 = _mm_sub_ps(iz1,jz0);
204 dx20 = _mm_sub_ps(ix2,jx0);
205 dy20 = _mm_sub_ps(iy2,jy0);
206 dz20 = _mm_sub_ps(iz2,jz0);
207
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
210 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
211 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
212
213 rinv00 = sse41_invsqrt_f(rsq00);
214 rinv10 = sse41_invsqrt_f(rsq10);
215 rinv20 = sse41_invsqrt_f(rsq20);
216
217 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
218 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
219 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
220
221 /* Load parameters for j particles */
222 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
223 charge+jnrC+0,charge+jnrD+0);
224
225 fjx0 = _mm_setzero_ps();
226 fjy0 = _mm_setzero_ps();
227 fjz0 = _mm_setzero_ps();
228
229 /**************************
230 * CALCULATE INTERACTIONS *
231 **************************/
232
233 if (gmx_mm_any_lt(rsq00,rcutoff2))
234 {
235
236 r00 = _mm_mul_ps(rsq00,rinv00);
237
238 /* Compute parameters for interactions between i and j atoms */
239 qq00 = _mm_mul_ps(iq0,jq0);
240
241 /* EWALD ELECTROSTATICS */
242
243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
244 ewrt = _mm_mul_ps(r00,ewtabscale);
245 ewitab = _mm_cvttps_epi32(ewrt);
246 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
247 ewitab = _mm_slli_epi32(ewitab,2);
248 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
249 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
250 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
251 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
252 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
253 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
254 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
255 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
256 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
257
258 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
259
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velec = _mm_and_ps(velec,cutoff_mask);
262 velecsum = _mm_add_ps(velecsum,velec);
263
264 fscal = felec;
265
266 fscal = _mm_and_ps(fscal,cutoff_mask);
267
268 /* Calculate temporary vectorial force */
269 tx = _mm_mul_ps(fscal,dx00);
270 ty = _mm_mul_ps(fscal,dy00);
271 tz = _mm_mul_ps(fscal,dz00);
272
273 /* Update vectorial force */
274 fix0 = _mm_add_ps(fix0,tx);
275 fiy0 = _mm_add_ps(fiy0,ty);
276 fiz0 = _mm_add_ps(fiz0,tz);
277
278 fjx0 = _mm_add_ps(fjx0,tx);
279 fjy0 = _mm_add_ps(fjy0,ty);
280 fjz0 = _mm_add_ps(fjz0,tz);
281
282 }
283
284 /**************************
285 * CALCULATE INTERACTIONS *
286 **************************/
287
288 if (gmx_mm_any_lt(rsq10,rcutoff2))
289 {
290
291 r10 = _mm_mul_ps(rsq10,rinv10);
292
293 /* Compute parameters for interactions between i and j atoms */
294 qq10 = _mm_mul_ps(iq1,jq0);
295
296 /* EWALD ELECTROSTATICS */
297
298 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
299 ewrt = _mm_mul_ps(r10,ewtabscale);
300 ewitab = _mm_cvttps_epi32(ewrt);
301 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
302 ewitab = _mm_slli_epi32(ewitab,2);
303 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
304 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
305 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
306 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
307 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
308 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
309 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
310 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
311 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
312
313 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
314
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velec = _mm_and_ps(velec,cutoff_mask);
317 velecsum = _mm_add_ps(velecsum,velec);
318
319 fscal = felec;
320
321 fscal = _mm_and_ps(fscal,cutoff_mask);
322
323 /* Calculate temporary vectorial force */
324 tx = _mm_mul_ps(fscal,dx10);
325 ty = _mm_mul_ps(fscal,dy10);
326 tz = _mm_mul_ps(fscal,dz10);
327
328 /* Update vectorial force */
329 fix1 = _mm_add_ps(fix1,tx);
330 fiy1 = _mm_add_ps(fiy1,ty);
331 fiz1 = _mm_add_ps(fiz1,tz);
332
333 fjx0 = _mm_add_ps(fjx0,tx);
334 fjy0 = _mm_add_ps(fjy0,ty);
335 fjz0 = _mm_add_ps(fjz0,tz);
336
337 }
338
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
342
343 if (gmx_mm_any_lt(rsq20,rcutoff2))
344 {
345
346 r20 = _mm_mul_ps(rsq20,rinv20);
347
348 /* Compute parameters for interactions between i and j atoms */
349 qq20 = _mm_mul_ps(iq2,jq0);
350
351 /* EWALD ELECTROSTATICS */
352
353 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
354 ewrt = _mm_mul_ps(r20,ewtabscale);
355 ewitab = _mm_cvttps_epi32(ewrt);
356 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
357 ewitab = _mm_slli_epi32(ewitab,2);
358 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
359 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
360 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
361 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
362 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
363 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
364 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
365 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
366 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
367
368 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
369
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm_and_ps(velec,cutoff_mask);
372 velecsum = _mm_add_ps(velecsum,velec);
373
374 fscal = felec;
375
376 fscal = _mm_and_ps(fscal,cutoff_mask);
377
378 /* Calculate temporary vectorial force */
379 tx = _mm_mul_ps(fscal,dx20);
380 ty = _mm_mul_ps(fscal,dy20);
381 tz = _mm_mul_ps(fscal,dz20);
382
383 /* Update vectorial force */
384 fix2 = _mm_add_ps(fix2,tx);
385 fiy2 = _mm_add_ps(fiy2,ty);
386 fiz2 = _mm_add_ps(fiz2,tz);
387
388 fjx0 = _mm_add_ps(fjx0,tx);
389 fjy0 = _mm_add_ps(fjy0,ty);
390 fjz0 = _mm_add_ps(fjz0,tz);
391
392 }
393
394 fjptrA = f+j_coord_offsetA;
395 fjptrB = f+j_coord_offsetB;
396 fjptrC = f+j_coord_offsetC;
397 fjptrD = f+j_coord_offsetD;
398
399 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
400
401 /* Inner loop uses 138 flops */
402 }
403
404 if(jidx<j_index_end)
405 {
406
407 /* Get j neighbor index, and coordinate index */
408 jnrlistA = jjnr[jidx];
409 jnrlistB = jjnr[jidx+1];
410 jnrlistC = jjnr[jidx+2];
411 jnrlistD = jjnr[jidx+3];
412 /* Sign of each element will be negative for non-real atoms.
413 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
414 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
415 */
416 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
417 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
418 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
419 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
420 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
421 j_coord_offsetA = DIM*jnrA;
422 j_coord_offsetB = DIM*jnrB;
423 j_coord_offsetC = DIM*jnrC;
424 j_coord_offsetD = DIM*jnrD;
425
426 /* load j atom coordinates */
427 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
428 x+j_coord_offsetC,x+j_coord_offsetD,
429 &jx0,&jy0,&jz0);
430
431 /* Calculate displacement vector */
432 dx00 = _mm_sub_ps(ix0,jx0);
433 dy00 = _mm_sub_ps(iy0,jy0);
434 dz00 = _mm_sub_ps(iz0,jz0);
435 dx10 = _mm_sub_ps(ix1,jx0);
436 dy10 = _mm_sub_ps(iy1,jy0);
437 dz10 = _mm_sub_ps(iz1,jz0);
438 dx20 = _mm_sub_ps(ix2,jx0);
439 dy20 = _mm_sub_ps(iy2,jy0);
440 dz20 = _mm_sub_ps(iz2,jz0);
441
442 /* Calculate squared distance and things based on it */
443 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
444 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
445 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
446
447 rinv00 = sse41_invsqrt_f(rsq00);
448 rinv10 = sse41_invsqrt_f(rsq10);
449 rinv20 = sse41_invsqrt_f(rsq20);
450
451 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
452 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
453 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
454
455 /* Load parameters for j particles */
456 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
457 charge+jnrC+0,charge+jnrD+0);
458
459 fjx0 = _mm_setzero_ps();
460 fjy0 = _mm_setzero_ps();
461 fjz0 = _mm_setzero_ps();
462
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
466
467 if (gmx_mm_any_lt(rsq00,rcutoff2))
468 {
469
470 r00 = _mm_mul_ps(rsq00,rinv00);
471 r00 = _mm_andnot_ps(dummy_mask,r00);
472
473 /* Compute parameters for interactions between i and j atoms */
474 qq00 = _mm_mul_ps(iq0,jq0);
475
476 /* EWALD ELECTROSTATICS */
477
478 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
479 ewrt = _mm_mul_ps(r00,ewtabscale);
480 ewitab = _mm_cvttps_epi32(ewrt);
481 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
482 ewitab = _mm_slli_epi32(ewitab,2);
483 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
484 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
485 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
486 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
487 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
488 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
489 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
490 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
491 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
492
493 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
494
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velec = _mm_and_ps(velec,cutoff_mask);
497 velec = _mm_andnot_ps(dummy_mask,velec);
498 velecsum = _mm_add_ps(velecsum,velec);
499
500 fscal = felec;
501
502 fscal = _mm_and_ps(fscal,cutoff_mask);
503
504 fscal = _mm_andnot_ps(dummy_mask,fscal);
505
506 /* Calculate temporary vectorial force */
507 tx = _mm_mul_ps(fscal,dx00);
508 ty = _mm_mul_ps(fscal,dy00);
509 tz = _mm_mul_ps(fscal,dz00);
510
511 /* Update vectorial force */
512 fix0 = _mm_add_ps(fix0,tx);
513 fiy0 = _mm_add_ps(fiy0,ty);
514 fiz0 = _mm_add_ps(fiz0,tz);
515
516 fjx0 = _mm_add_ps(fjx0,tx);
517 fjy0 = _mm_add_ps(fjy0,ty);
518 fjz0 = _mm_add_ps(fjz0,tz);
519
520 }
521
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
525
526 if (gmx_mm_any_lt(rsq10,rcutoff2))
527 {
528
529 r10 = _mm_mul_ps(rsq10,rinv10);
530 r10 = _mm_andnot_ps(dummy_mask,r10);
531
532 /* Compute parameters for interactions between i and j atoms */
533 qq10 = _mm_mul_ps(iq1,jq0);
534
535 /* EWALD ELECTROSTATICS */
536
537 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
538 ewrt = _mm_mul_ps(r10,ewtabscale);
539 ewitab = _mm_cvttps_epi32(ewrt);
540 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
541 ewitab = _mm_slli_epi32(ewitab,2);
542 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
543 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
544 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
545 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
546 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
547 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
548 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
549 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
550 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
551
552 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
553
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_and_ps(velec,cutoff_mask);
556 velec = _mm_andnot_ps(dummy_mask,velec);
557 velecsum = _mm_add_ps(velecsum,velec);
558
559 fscal = felec;
560
561 fscal = _mm_and_ps(fscal,cutoff_mask);
562
563 fscal = _mm_andnot_ps(dummy_mask,fscal);
564
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_ps(fscal,dx10);
567 ty = _mm_mul_ps(fscal,dy10);
568 tz = _mm_mul_ps(fscal,dz10);
569
570 /* Update vectorial force */
571 fix1 = _mm_add_ps(fix1,tx);
572 fiy1 = _mm_add_ps(fiy1,ty);
573 fiz1 = _mm_add_ps(fiz1,tz);
574
575 fjx0 = _mm_add_ps(fjx0,tx);
576 fjy0 = _mm_add_ps(fjy0,ty);
577 fjz0 = _mm_add_ps(fjz0,tz);
578
579 }
580
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
584
585 if (gmx_mm_any_lt(rsq20,rcutoff2))
586 {
587
588 r20 = _mm_mul_ps(rsq20,rinv20);
589 r20 = _mm_andnot_ps(dummy_mask,r20);
590
591 /* Compute parameters for interactions between i and j atoms */
592 qq20 = _mm_mul_ps(iq2,jq0);
593
594 /* EWALD ELECTROSTATICS */
595
596 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
597 ewrt = _mm_mul_ps(r20,ewtabscale);
598 ewitab = _mm_cvttps_epi32(ewrt);
599 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
600 ewitab = _mm_slli_epi32(ewitab,2);
601 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
602 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
603 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
604 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
605 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
606 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
607 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
608 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
609 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
610
611 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
612
613 /* Update potential sum for this i atom from the interaction with this j atom. */
614 velec = _mm_and_ps(velec,cutoff_mask);
615 velec = _mm_andnot_ps(dummy_mask,velec);
616 velecsum = _mm_add_ps(velecsum,velec);
617
618 fscal = felec;
619
620 fscal = _mm_and_ps(fscal,cutoff_mask);
621
622 fscal = _mm_andnot_ps(dummy_mask,fscal);
623
624 /* Calculate temporary vectorial force */
625 tx = _mm_mul_ps(fscal,dx20);
626 ty = _mm_mul_ps(fscal,dy20);
627 tz = _mm_mul_ps(fscal,dz20);
628
629 /* Update vectorial force */
630 fix2 = _mm_add_ps(fix2,tx);
631 fiy2 = _mm_add_ps(fiy2,ty);
632 fiz2 = _mm_add_ps(fiz2,tz);
633
634 fjx0 = _mm_add_ps(fjx0,tx);
635 fjy0 = _mm_add_ps(fjy0,ty);
636 fjz0 = _mm_add_ps(fjz0,tz);
637
638 }
639
640 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
641 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
642 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
643 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
644
645 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
646
647 /* Inner loop uses 141 flops */
648 }
649
650 /* End of innermost loop */
651
652 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
653 f+i_coord_offset,fshift+i_shift_offset);
654
655 ggid = gid[iidx];
656 /* Update potential energies */
657 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
658
659 /* Increment number of inner iterations */
660 inneriter += j_index_end - j_index_start;
661
662 /* Outer loop uses 19 flops */
663 }
664
665 /* Increment number of outer iterations */
666 outeriter += nri;
667
668 /* Update outer/inner flops */
669
670 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*141);
671 }
672 /*
673 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse4_1_single
674 * Electrostatics interaction: Ewald
675 * VdW interaction: None
676 * Geometry: Water3-Particle
677 * Calculate force/pot: Force
678 */
679 void
680 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse4_1_single
681 (t_nblist * gmx_restrict nlist,
682 rvec * gmx_restrict xx,
683 rvec * gmx_restrict ff,
684 struct t_forcerec * gmx_restrict fr,
685 t_mdatoms * gmx_restrict mdatoms,
686 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
687 t_nrnb * gmx_restrict nrnb)
688 {
689 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
690 * just 0 for non-waters.
691 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
692 * jnr indices corresponding to data put in the four positions in the SIMD register.
693 */
694 int i_shift_offset,i_coord_offset,outeriter,inneriter;
695 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
696 int jnrA,jnrB,jnrC,jnrD;
697 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
698 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
699 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
700 real rcutoff_scalar;
701 real *shiftvec,*fshift,*x,*f;
702 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
703 real scratch[4*DIM];
704 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
705 int vdwioffset0;
706 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
707 int vdwioffset1;
708 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
709 int vdwioffset2;
710 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
711 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
712 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
713 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
714 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
715 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
716 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
717 real *charge;
718 __m128i ewitab;
719 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
720 real *ewtab;
721 __m128 dummy_mask,cutoff_mask;
722 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
723 __m128 one = _mm_set1_ps(1.0);
724 __m128 two = _mm_set1_ps(2.0);
725 x = xx[0];
726 f = ff[0];
727
728 nri = nlist->nri;
729 iinr = nlist->iinr;
730 jindex = nlist->jindex;
731 jjnr = nlist->jjnr;
732 shiftidx = nlist->shift;
733 gid = nlist->gid;
734 shiftvec = fr->shift_vec[0];
735 fshift = fr->fshift[0];
736 facel = _mm_set1_ps(fr->ic->epsfac);
737 charge = mdatoms->chargeA;
738
739 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
740 ewtab = fr->ic->tabq_coul_F;
741 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
742 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
743
744 /* Setup water-specific parameters */
745 inr = nlist->iinr[0];
746 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
747 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
748 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
749
750 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
751 rcutoff_scalar = fr->ic->rcoulomb;
752 rcutoff = _mm_set1_ps(rcutoff_scalar);
753 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
754
755 /* Avoid stupid compiler warnings */
756 jnrA = jnrB = jnrC = jnrD = 0;
757 j_coord_offsetA = 0;
758 j_coord_offsetB = 0;
759 j_coord_offsetC = 0;
760 j_coord_offsetD = 0;
761
762 outeriter = 0;
763 inneriter = 0;
764
765 for(iidx=0;iidx<4*DIM;iidx++)
766 {
767 scratch[iidx] = 0.0;
768 }
769
770 /* Start outer loop over neighborlists */
771 for(iidx=0; iidx<nri; iidx++)
772 {
773 /* Load shift vector for this list */
774 i_shift_offset = DIM*shiftidx[iidx];
775
776 /* Load limits for loop over neighbors */
777 j_index_start = jindex[iidx];
778 j_index_end = jindex[iidx+1];
779
780 /* Get outer coordinate index */
781 inr = iinr[iidx];
782 i_coord_offset = DIM*inr;
783
784 /* Load i particle coords and add shift vector */
785 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
786 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
787
788 fix0 = _mm_setzero_ps();
789 fiy0 = _mm_setzero_ps();
790 fiz0 = _mm_setzero_ps();
791 fix1 = _mm_setzero_ps();
792 fiy1 = _mm_setzero_ps();
793 fiz1 = _mm_setzero_ps();
794 fix2 = _mm_setzero_ps();
795 fiy2 = _mm_setzero_ps();
796 fiz2 = _mm_setzero_ps();
797
798 /* Start inner kernel loop */
799 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
800 {
801
802 /* Get j neighbor index, and coordinate index */
803 jnrA = jjnr[jidx];
804 jnrB = jjnr[jidx+1];
805 jnrC = jjnr[jidx+2];
806 jnrD = jjnr[jidx+3];
807 j_coord_offsetA = DIM*jnrA;
808 j_coord_offsetB = DIM*jnrB;
809 j_coord_offsetC = DIM*jnrC;
810 j_coord_offsetD = DIM*jnrD;
811
812 /* load j atom coordinates */
813 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
814 x+j_coord_offsetC,x+j_coord_offsetD,
815 &jx0,&jy0,&jz0);
816
817 /* Calculate displacement vector */
818 dx00 = _mm_sub_ps(ix0,jx0);
819 dy00 = _mm_sub_ps(iy0,jy0);
820 dz00 = _mm_sub_ps(iz0,jz0);
821 dx10 = _mm_sub_ps(ix1,jx0);
822 dy10 = _mm_sub_ps(iy1,jy0);
823 dz10 = _mm_sub_ps(iz1,jz0);
824 dx20 = _mm_sub_ps(ix2,jx0);
825 dy20 = _mm_sub_ps(iy2,jy0);
826 dz20 = _mm_sub_ps(iz2,jz0);
827
828 /* Calculate squared distance and things based on it */
829 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
830 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
831 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
832
833 rinv00 = sse41_invsqrt_f(rsq00);
834 rinv10 = sse41_invsqrt_f(rsq10);
835 rinv20 = sse41_invsqrt_f(rsq20);
836
837 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
838 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
839 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
840
841 /* Load parameters for j particles */
842 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
843 charge+jnrC+0,charge+jnrD+0);
844
845 fjx0 = _mm_setzero_ps();
846 fjy0 = _mm_setzero_ps();
847 fjz0 = _mm_setzero_ps();
848
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
852
853 if (gmx_mm_any_lt(rsq00,rcutoff2))
854 {
855
856 r00 = _mm_mul_ps(rsq00,rinv00);
857
858 /* Compute parameters for interactions between i and j atoms */
859 qq00 = _mm_mul_ps(iq0,jq0);
860
861 /* EWALD ELECTROSTATICS */
862
863 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
864 ewrt = _mm_mul_ps(r00,ewtabscale);
865 ewitab = _mm_cvttps_epi32(ewrt);
866 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
867 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
868 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
869 &ewtabF,&ewtabFn);
870 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
871 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
872
873 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
874
875 fscal = felec;
876
877 fscal = _mm_and_ps(fscal,cutoff_mask);
878
879 /* Calculate temporary vectorial force */
880 tx = _mm_mul_ps(fscal,dx00);
881 ty = _mm_mul_ps(fscal,dy00);
882 tz = _mm_mul_ps(fscal,dz00);
883
884 /* Update vectorial force */
885 fix0 = _mm_add_ps(fix0,tx);
886 fiy0 = _mm_add_ps(fiy0,ty);
887 fiz0 = _mm_add_ps(fiz0,tz);
888
889 fjx0 = _mm_add_ps(fjx0,tx);
890 fjy0 = _mm_add_ps(fjy0,ty);
891 fjz0 = _mm_add_ps(fjz0,tz);
892
893 }
894
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
898
899 if (gmx_mm_any_lt(rsq10,rcutoff2))
900 {
901
902 r10 = _mm_mul_ps(rsq10,rinv10);
903
904 /* Compute parameters for interactions between i and j atoms */
905 qq10 = _mm_mul_ps(iq1,jq0);
906
907 /* EWALD ELECTROSTATICS */
908
909 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
910 ewrt = _mm_mul_ps(r10,ewtabscale);
911 ewitab = _mm_cvttps_epi32(ewrt);
912 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
913 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
914 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
915 &ewtabF,&ewtabFn);
916 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
917 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
918
919 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
920
921 fscal = felec;
922
923 fscal = _mm_and_ps(fscal,cutoff_mask);
924
925 /* Calculate temporary vectorial force */
926 tx = _mm_mul_ps(fscal,dx10);
927 ty = _mm_mul_ps(fscal,dy10);
928 tz = _mm_mul_ps(fscal,dz10);
929
930 /* Update vectorial force */
931 fix1 = _mm_add_ps(fix1,tx);
932 fiy1 = _mm_add_ps(fiy1,ty);
933 fiz1 = _mm_add_ps(fiz1,tz);
934
935 fjx0 = _mm_add_ps(fjx0,tx);
936 fjy0 = _mm_add_ps(fjy0,ty);
937 fjz0 = _mm_add_ps(fjz0,tz);
938
939 }
940
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
944
945 if (gmx_mm_any_lt(rsq20,rcutoff2))
946 {
947
948 r20 = _mm_mul_ps(rsq20,rinv20);
949
950 /* Compute parameters for interactions between i and j atoms */
951 qq20 = _mm_mul_ps(iq2,jq0);
952
953 /* EWALD ELECTROSTATICS */
954
955 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
956 ewrt = _mm_mul_ps(r20,ewtabscale);
957 ewitab = _mm_cvttps_epi32(ewrt);
958 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
959 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
960 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
961 &ewtabF,&ewtabFn);
962 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
963 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
964
965 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
966
967 fscal = felec;
968
969 fscal = _mm_and_ps(fscal,cutoff_mask);
970
971 /* Calculate temporary vectorial force */
972 tx = _mm_mul_ps(fscal,dx20);
973 ty = _mm_mul_ps(fscal,dy20);
974 tz = _mm_mul_ps(fscal,dz20);
975
976 /* Update vectorial force */
977 fix2 = _mm_add_ps(fix2,tx);
978 fiy2 = _mm_add_ps(fiy2,ty);
979 fiz2 = _mm_add_ps(fiz2,tz);
980
981 fjx0 = _mm_add_ps(fjx0,tx);
982 fjy0 = _mm_add_ps(fjy0,ty);
983 fjz0 = _mm_add_ps(fjz0,tz);
984
985 }
986
987 fjptrA = f+j_coord_offsetA;
988 fjptrB = f+j_coord_offsetB;
989 fjptrC = f+j_coord_offsetC;
990 fjptrD = f+j_coord_offsetD;
991
992 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
993
994 /* Inner loop uses 117 flops */
995 }
996
997 if(jidx<j_index_end)
998 {
999
1000 /* Get j neighbor index, and coordinate index */
1001 jnrlistA = jjnr[jidx];
1002 jnrlistB = jjnr[jidx+1];
1003 jnrlistC = jjnr[jidx+2];
1004 jnrlistD = jjnr[jidx+3];
1005 /* Sign of each element will be negative for non-real atoms.
1006 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1007 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1008 */
1009 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1010 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1011 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1012 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1013 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1014 j_coord_offsetA = DIM*jnrA;
1015 j_coord_offsetB = DIM*jnrB;
1016 j_coord_offsetC = DIM*jnrC;
1017 j_coord_offsetD = DIM*jnrD;
1018
1019 /* load j atom coordinates */
1020 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1021 x+j_coord_offsetC,x+j_coord_offsetD,
1022 &jx0,&jy0,&jz0);
1023
1024 /* Calculate displacement vector */
1025 dx00 = _mm_sub_ps(ix0,jx0);
1026 dy00 = _mm_sub_ps(iy0,jy0);
1027 dz00 = _mm_sub_ps(iz0,jz0);
1028 dx10 = _mm_sub_ps(ix1,jx0);
1029 dy10 = _mm_sub_ps(iy1,jy0);
1030 dz10 = _mm_sub_ps(iz1,jz0);
1031 dx20 = _mm_sub_ps(ix2,jx0);
1032 dy20 = _mm_sub_ps(iy2,jy0);
1033 dz20 = _mm_sub_ps(iz2,jz0);
1034
1035 /* Calculate squared distance and things based on it */
1036 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1037 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1038 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1039
1040 rinv00 = sse41_invsqrt_f(rsq00);
1041 rinv10 = sse41_invsqrt_f(rsq10);
1042 rinv20 = sse41_invsqrt_f(rsq20);
1043
1044 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1045 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1046 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1047
1048 /* Load parameters for j particles */
1049 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1050 charge+jnrC+0,charge+jnrD+0);
1051
1052 fjx0 = _mm_setzero_ps();
1053 fjy0 = _mm_setzero_ps();
1054 fjz0 = _mm_setzero_ps();
1055
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1059
1060 if (gmx_mm_any_lt(rsq00,rcutoff2))
1061 {
1062
1063 r00 = _mm_mul_ps(rsq00,rinv00);
1064 r00 = _mm_andnot_ps(dummy_mask,r00);
1065
1066 /* Compute parameters for interactions between i and j atoms */
1067 qq00 = _mm_mul_ps(iq0,jq0);
1068
1069 /* EWALD ELECTROSTATICS */
1070
1071 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1072 ewrt = _mm_mul_ps(r00,ewtabscale);
1073 ewitab = _mm_cvttps_epi32(ewrt);
1074 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1075 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1076 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1077 &ewtabF,&ewtabFn);
1078 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1079 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1080
1081 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1082
1083 fscal = felec;
1084
1085 fscal = _mm_and_ps(fscal,cutoff_mask);
1086
1087 fscal = _mm_andnot_ps(dummy_mask,fscal);
1088
1089 /* Calculate temporary vectorial force */
1090 tx = _mm_mul_ps(fscal,dx00);
1091 ty = _mm_mul_ps(fscal,dy00);
1092 tz = _mm_mul_ps(fscal,dz00);
1093
1094 /* Update vectorial force */
1095 fix0 = _mm_add_ps(fix0,tx);
1096 fiy0 = _mm_add_ps(fiy0,ty);
1097 fiz0 = _mm_add_ps(fiz0,tz);
1098
1099 fjx0 = _mm_add_ps(fjx0,tx);
1100 fjy0 = _mm_add_ps(fjy0,ty);
1101 fjz0 = _mm_add_ps(fjz0,tz);
1102
1103 }
1104
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1108
1109 if (gmx_mm_any_lt(rsq10,rcutoff2))
1110 {
1111
1112 r10 = _mm_mul_ps(rsq10,rinv10);
1113 r10 = _mm_andnot_ps(dummy_mask,r10);
1114
1115 /* Compute parameters for interactions between i and j atoms */
1116 qq10 = _mm_mul_ps(iq1,jq0);
1117
1118 /* EWALD ELECTROSTATICS */
1119
1120 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1121 ewrt = _mm_mul_ps(r10,ewtabscale);
1122 ewitab = _mm_cvttps_epi32(ewrt);
1123 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1124 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1125 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1126 &ewtabF,&ewtabFn);
1127 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1128 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1129
1130 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1131
1132 fscal = felec;
1133
1134 fscal = _mm_and_ps(fscal,cutoff_mask);
1135
1136 fscal = _mm_andnot_ps(dummy_mask,fscal);
1137
1138 /* Calculate temporary vectorial force */
1139 tx = _mm_mul_ps(fscal,dx10);
1140 ty = _mm_mul_ps(fscal,dy10);
1141 tz = _mm_mul_ps(fscal,dz10);
1142
1143 /* Update vectorial force */
1144 fix1 = _mm_add_ps(fix1,tx);
1145 fiy1 = _mm_add_ps(fiy1,ty);
1146 fiz1 = _mm_add_ps(fiz1,tz);
1147
1148 fjx0 = _mm_add_ps(fjx0,tx);
1149 fjy0 = _mm_add_ps(fjy0,ty);
1150 fjz0 = _mm_add_ps(fjz0,tz);
1151
1152 }
1153
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1157
1158 if (gmx_mm_any_lt(rsq20,rcutoff2))
1159 {
1160
1161 r20 = _mm_mul_ps(rsq20,rinv20);
1162 r20 = _mm_andnot_ps(dummy_mask,r20);
1163
1164 /* Compute parameters for interactions between i and j atoms */
1165 qq20 = _mm_mul_ps(iq2,jq0);
1166
1167 /* EWALD ELECTROSTATICS */
1168
1169 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1170 ewrt = _mm_mul_ps(r20,ewtabscale);
1171 ewitab = _mm_cvttps_epi32(ewrt);
1172 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1173 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1174 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1175 &ewtabF,&ewtabFn);
1176 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1177 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1178
1179 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1180
1181 fscal = felec;
1182
1183 fscal = _mm_and_ps(fscal,cutoff_mask);
1184
1185 fscal = _mm_andnot_ps(dummy_mask,fscal);
1186
1187 /* Calculate temporary vectorial force */
1188 tx = _mm_mul_ps(fscal,dx20);
1189 ty = _mm_mul_ps(fscal,dy20);
1190 tz = _mm_mul_ps(fscal,dz20);
1191
1192 /* Update vectorial force */
1193 fix2 = _mm_add_ps(fix2,tx);
1194 fiy2 = _mm_add_ps(fiy2,ty);
1195 fiz2 = _mm_add_ps(fiz2,tz);
1196
1197 fjx0 = _mm_add_ps(fjx0,tx);
1198 fjy0 = _mm_add_ps(fjy0,ty);
1199 fjz0 = _mm_add_ps(fjz0,tz);
1200
1201 }
1202
1203 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1204 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1205 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1206 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1207
1208 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1209
1210 /* Inner loop uses 120 flops */
1211 }
1212
1213 /* End of innermost loop */
1214
1215 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1216 f+i_coord_offset,fshift+i_shift_offset);
1217
1218 /* Increment number of inner iterations */
1219 inneriter += j_index_end - j_index_start;
1220
1221 /* Outer loop uses 18 flops */
1222 }
1223
1224 /* Increment number of outer iterations */
1225 outeriter += nri;
1226
1227 /* Update outer/inner flops */
1228
1229 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);
1230 }
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