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37 /* This file is completely threadsafe - keep it that way! */
48 #include "gromacs/domdec/domdec.h"
49 #include "gromacs/fileio/gmxfio.h"
50 #include "gromacs/legacyheaders/constr.h"
51 #include "gromacs/legacyheaders/copyrite.h"
52 #include "gromacs/legacyheaders/gmx_omp_nthreads.h"
53 #include "gromacs/legacyheaders/mdrun.h"
54 #include "gromacs/legacyheaders/nrnb.h"
55 #include "gromacs/legacyheaders/types/commrec.h"
56 #include "gromacs/math/units.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/pbcutil/pbc-simd.h"
59 #include "gromacs/pbcutil/pbc.h"
60 #include "gromacs/simd/simd.h"
61 #include "gromacs/simd/simd_math.h"
62 #include "gromacs/simd/vector_operations.h"
63 #include "gromacs/topology/block.h"
64 #include "gromacs/topology/mtop_util.h"
65 #include "gromacs/utility/bitmask.h"
66 #include "gromacs/utility/fatalerror.h"
67 #include "gromacs/utility/gmxomp.h"
68 #include "gromacs/utility/smalloc.h"
70 /* MSVC 2010 produces buggy SIMD PBC code, disable SIMD for MSVC <= 2010 */
71 #if defined GMX_SIMD_HAVE_REAL && !(defined _MSC_VER && _MSC_VER < 1700) && !defined(__ICL)
76 #if defined(GMX_SIMD_X86_AVX_256) || defined(GMX_SIMD_X86_AVX2_256)
78 // This was originally work-in-progress for augmenting the SIMD module with
79 // masked load/store operations. Instead, that turned into and extended SIMD
80 // interface that supports gather/scatter in all platforms, which will be
81 // part of a future Gromacs version. However, since the code for bonded
82 // interactions and LINCS was already written it would be a pity not to get
83 // the performance gains in Gromacs-5.1. For this reason we have added it as
84 // a bit of a hack in the two files that use it. It will be replaced with the
85 // new generic functionality after version 5.1
88 static gmx_inline void gmx_simdcall
89 gmx_hack_simd_transpose4_r(gmx_simd_double_t *row0,
90 gmx_simd_double_t *row1,
91 gmx_simd_double_t *row2,
92 gmx_simd_double_t *row3)
94 __m256d tmp0, tmp1, tmp2, tmp3;
96 tmp0 = _mm256_unpacklo_pd(*row0, *row1);
97 tmp2 = _mm256_unpacklo_pd(*row2, *row3);
98 tmp1 = _mm256_unpackhi_pd(*row0, *row1);
99 tmp3 = _mm256_unpackhi_pd(*row2, *row3);
100 *row0 = _mm256_permute2f128_pd(tmp0, tmp2, 0x20);
101 *row1 = _mm256_permute2f128_pd(tmp1, tmp3, 0x20);
102 *row2 = _mm256_permute2f128_pd(tmp0, tmp2, 0x31);
103 *row3 = _mm256_permute2f128_pd(tmp1, tmp3, 0x31);
106 static gmx_inline void gmx_simdcall
107 gmx_hack_simd4_transpose_to_simd_r(const gmx_simd4_double_t *a,
108 gmx_simd_double_t *row0,
109 gmx_simd_double_t *row1,
110 gmx_simd_double_t *row2,
111 gmx_simd_double_t *row3)
118 gmx_hack_simd_transpose4_r(row0, row1, row2, row3);
121 static gmx_inline void gmx_simdcall
122 gmx_hack_simd_transpose_to_simd4_r(gmx_simd_double_t row0,
123 gmx_simd_double_t row1,
124 gmx_simd_double_t row2,
125 gmx_simd_double_t row3,
126 gmx_simd4_double_t *a)
133 gmx_hack_simd_transpose4_r(&a[0], &a[1], &a[2], &a[3]);
137 # ifdef GMX_SIMD_X86_AVX_GCC_MASKLOAD_BUG
138 # define gmx_hack_simd4_load3_r(mem) _mm256_maskload_pd((mem), _mm_castsi128_ps(_mm256_set_epi32(0, 0, -1, -1, -1, -1, -1, -1)))
139 # define gmx_hack_simd4_store3_r(mem, x) _mm256_maskstore_pd((mem), _mm_castsi128_ps(_mm256_set_epi32(0, 0, -1, -1, -1, -1, -1, -1)), (x))
141 # define gmx_hack_simd4_load3_r(mem) _mm256_maskload_pd((mem), _mm256_set_epi32(0, 0, -1, -1, -1, -1, -1, -1))
142 # define gmx_hack_simd4_store3_r(mem, x) _mm256_maskstore_pd((mem), _mm256_set_epi32(0, 0, -1, -1, -1, -1, -1, -1), (x))
145 # else /* single instead of double */
146 static gmx_inline void gmx_simdcall
147 gmx_hack_simd_transpose4_r(gmx_simd_float_t *row0,
148 gmx_simd_float_t *row1,
149 gmx_simd_float_t *row2,
150 gmx_simd_float_t *row3)
152 __m256 tmp0, tmp1, tmp2, tmp3;
154 tmp0 = _mm256_unpacklo_ps(*row0, *row1);
155 tmp2 = _mm256_unpacklo_ps(*row2, *row3);
156 tmp1 = _mm256_unpackhi_ps(*row0, *row1);
157 tmp3 = _mm256_unpackhi_ps(*row2, *row3);
158 *row0 = _mm256_shuffle_ps(tmp0, tmp2, 0x44);
159 *row1 = _mm256_shuffle_ps(tmp0, tmp2, 0xEE);
160 *row2 = _mm256_shuffle_ps(tmp1, tmp3, 0x44);
161 *row3 = _mm256_shuffle_ps(tmp1, tmp3, 0xEE);
164 static gmx_inline void gmx_simdcall
165 gmx_hack_simd4_transpose_to_simd_r(const gmx_simd4_float_t *a,
166 gmx_simd_float_t *row0,
167 gmx_simd_float_t *row1,
168 gmx_simd_float_t *row2,
169 gmx_simd_float_t *row3)
171 *row0 = _mm256_insertf128_ps(_mm256_castps128_ps256(a[0]), a[4], 1);
172 *row1 = _mm256_insertf128_ps(_mm256_castps128_ps256(a[1]), a[5], 1);
173 *row2 = _mm256_insertf128_ps(_mm256_castps128_ps256(a[2]), a[6], 1);
174 *row3 = _mm256_insertf128_ps(_mm256_castps128_ps256(a[3]), a[7], 1);
176 gmx_hack_simd_transpose4_r(row0, row1, row2, row3);
179 static gmx_inline void gmx_simdcall
180 gmx_hack_simd_transpose_to_simd4_r(gmx_simd_float_t row0,
181 gmx_simd_float_t row1,
182 gmx_simd_float_t row2,
183 gmx_simd_float_t row3,
184 gmx_simd4_float_t *a)
186 gmx_hack_simd_transpose4_r(&row0, &row1, &row2, &row3);
188 a[0] = _mm256_extractf128_ps(row0, 0);
189 a[1] = _mm256_extractf128_ps(row1, 0);
190 a[2] = _mm256_extractf128_ps(row2, 0);
191 a[3] = _mm256_extractf128_ps(row3, 0);
192 a[4] = _mm256_extractf128_ps(row0, 1);
193 a[5] = _mm256_extractf128_ps(row1, 1);
194 a[6] = _mm256_extractf128_ps(row2, 1);
195 a[7] = _mm256_extractf128_ps(row3, 1);
197 #ifdef GMX_SIMD_X86_AVX_GCC_MASKLOAD_BUG
198 # define gmx_hack_simd4_load3_r(mem) _mm_maskload_ps((mem), _mm_castsi256_pd(_mm_set_epi32(0, -1, -1, -1)))
199 # define gmx_hack_simd4_store3_r(mem, x) _mm_maskstore_ps((mem), _mm_castsi256_pd(_mm_set_epi32(0, -1, -1, -1)), (x))
201 # define gmx_hack_simd4_load3_r(mem) _mm_maskload_ps((mem), _mm_set_epi32(0, -1, -1, -1))
202 # define gmx_hack_simd4_store3_r(mem, x) _mm_maskstore_ps((mem), _mm_set_epi32(0, -1, -1, -1), (x))
209 #ifdef GMX_SIMD_HAVE_REAL
210 /*! \brief Store differences between indexed rvecs in SIMD registers.
212 * Returns SIMD register with the difference vectors:
213 * v[pair_index[i*2]] - v[pair_index[i*2 + 1]]
215 * \param[in] v Array of rvecs
216 * \param[in] pair_index Index pairs for GMX_SIMD_REAL_WIDTH vector pairs
217 * \param[in,out] buf Aligned tmp buffer of size 3*GMX_SIMD_REAL_WIDTH
218 * \param[out] dx SIMD register with x difference
219 * \param[out] dy SIMD register with y difference
220 * \param[out] dz SIMD register with z difference
222 static gmx_inline void gmx_simdcall
223 gmx_hack_simd_gather_rvec_dist_pair_index(const rvec *v,
224 const int *pair_index,
225 real gmx_unused *buf,
230 #if defined(GMX_SIMD_X86_AVX_256) || defined(GMX_SIMD_X86_AVX2_256)
232 gmx_simd4_real_t d[GMX_SIMD_REAL_WIDTH];
235 for (i = 0; i < GMX_SIMD_REAL_WIDTH; i++)
237 d[i] = gmx_simd4_sub_r(gmx_hack_simd4_load3_r(&(v[pair_index[i*2 + 0]][0])),
238 gmx_hack_simd4_load3_r(&(v[pair_index[i*2 + 1]][0])));
241 gmx_hack_simd4_transpose_to_simd_r(d, dx, dy, dz, &tmp);
244 GMX_ALIGNED(real, GMX_SIMD_REAL_WIDTH) buf_aligned[3*GMX_SIMD_REAL_WIDTH];
246 real* buf_aligned = buf;
251 for (i = 0; i < GMX_SIMD_REAL_WIDTH; i++)
253 /* Store the distances packed and aligned */
254 for (m = 0; m < DIM; m++)
256 buf_aligned[m*GMX_SIMD_REAL_WIDTH + i] =
257 v[pair_index[i*2]][m] - v[pair_index[i*2 + 1]][m];
260 *dx = gmx_simd_load_r(buf_aligned + 0*GMX_SIMD_REAL_WIDTH);
261 *dy = gmx_simd_load_r(buf_aligned + 1*GMX_SIMD_REAL_WIDTH);
262 *dz = gmx_simd_load_r(buf_aligned + 2*GMX_SIMD_REAL_WIDTH);
267 /*! \brief Stores SIMD vector into multiple rvecs.
269 * \param[in] x SIMD register with x-components of the vectors
270 * \param[in] y SIMD register with y-components of the vectors
271 * \param[in] z SIMD register with z-components of the vectors
272 * \param[in,out] buf Aligned tmp buffer of size 3*GMX_SIMD_REAL_WIDTH
273 * \param[out] v Array of GMX_SIMD_REAL_WIDTH rvecs
275 static gmx_inline void gmx_simdcall
276 gmx_simd_store_vec_to_rvec(gmx_simd_real_t x,
279 real gmx_unused *buf,
282 #if defined(GMX_SIMD_X86_AVX_256) || defined(GMX_SIMD_X86_AVX2_256)
284 gmx_simd4_real_t s4[GMX_SIMD_REAL_WIDTH];
285 gmx_simd_real_t zero = gmx_simd_setzero_r();
287 gmx_hack_simd_transpose_to_simd4_r(x, y, z, zero, s4);
289 for (i = 0; i < GMX_SIMD_REAL_WIDTH; i++)
291 gmx_hack_simd4_store3_r(v[i], s4[i]);
295 GMX_ALIGNED(real, GMX_SIMD_REAL_WIDTH) buf_aligned[3*GMX_SIMD_REAL_WIDTH];
297 real* buf_aligned = buf;
302 gmx_simd_store_r(buf_aligned + 0*GMX_SIMD_REAL_WIDTH, x);
303 gmx_simd_store_r(buf_aligned + 1*GMX_SIMD_REAL_WIDTH, y);
304 gmx_simd_store_r(buf_aligned + 2*GMX_SIMD_REAL_WIDTH, z);
306 for (i = 0; i < GMX_SIMD_REAL_WIDTH; i++)
308 for (m = 0; m < DIM; m++)
310 v[i][m] = buf_aligned[m*GMX_SIMD_REAL_WIDTH + i];
315 #endif /* GMX_SIMD_HAVE_REAL */
319 int b0; /* first constraint for this task */
320 int b1; /* b1-1 is the last constraint for this task */
321 int ntriangle; /* the number of constraints in triangles */
322 int *triangle; /* the list of triangle constraints */
323 int *tri_bits; /* the bits tell if the matrix element should be used */
324 int tri_alloc; /* allocation size of triangle and tri_bits */
325 int nind; /* number of indices */
326 int *ind; /* constraint index for updating atom data */
327 int nind_r; /* number of indices */
328 int *ind_r; /* constraint index for updating atom data */
329 int ind_nalloc; /* allocation size of ind and ind_r */
330 tensor vir_r_m_dr; /* temporary variable for virial calculation */
331 real dhdlambda; /* temporary variable for lambda derivative */
332 real *simd_buf; /* Aligned work array for SIMD */
335 typedef struct gmx_lincsdata {
336 int ncg; /* the global number of constraints */
337 int ncg_flex; /* the global number of flexible constraints */
338 int ncg_triangle; /* the global number of constraints in triangles */
339 int nIter; /* the number of iterations */
340 int nOrder; /* the order of the matrix expansion */
341 int max_connect; /* the maximum number of constrains connected to a single atom */
343 int nc_real; /* the number of real constraints */
344 int nc; /* the number of constraints including padding for SIMD */
345 int nc_alloc; /* the number we allocated memory for */
346 int ncc; /* the number of constraint connections */
347 int ncc_alloc; /* the number we allocated memory for */
348 real matlam; /* the FE lambda value used for filling blc and blmf */
349 int *con_index; /* mapping from topology to LINCS constraints */
350 real *bllen0; /* the reference distance in topology A */
351 real *ddist; /* the reference distance in top B - the r.d. in top A */
352 int *bla; /* the atom pairs involved in the constraints */
353 real *blc; /* 1/sqrt(invmass1 + invmass2) */
354 real *blc1; /* as blc, but with all masses 1 */
355 int *blnr; /* index into blbnb and blmf */
356 int *blbnb; /* list of constraint connections */
357 int ntriangle; /* the local number of constraints in triangles */
358 int ncc_triangle; /* the number of constraint connections in triangles */
359 gmx_bool bCommIter; /* communicate before each LINCS interation */
360 real *blmf; /* matrix of mass factors for constraint connections */
361 real *blmf1; /* as blmf, but with all masses 1 */
362 real *bllen; /* the reference bond length */
363 int *nlocat; /* the local atom count per constraint, can be NULL */
365 int ntask; /* The number of tasks = #threads for LINCS */
366 lincs_task_t *task; /* LINCS thread division */
367 gmx_bitmask_t *atf; /* atom flags for thread parallelization */
368 int atf_nalloc; /* allocation size of atf */
369 gmx_bool bTaskDep; /* are the LINCS tasks interdependent? */
370 gmx_bool bTaskDepTri; /* are there triangle constraints that cross task borders? */
371 /* arrays for temporary storage in the LINCS algorithm */
378 real *mlambda; /* the Lagrange multipliers * -1 */
379 /* storage for the constraint RMS relative deviation output */
383 /* Define simd_width for memory allocation used for SIMD code */
385 static const int simd_width = GMX_SIMD_REAL_WIDTH;
387 static const int simd_width = 1;
389 /* We can't use small memory alignments on many systems, so use min 64 bytes*/
390 static const int align_bytes = std::max<int>(64, simd_width*sizeof(real));
392 real *lincs_rmsd_data(struct gmx_lincsdata *lincsd)
394 return lincsd->rmsd_data;
397 real lincs_rmsd(struct gmx_lincsdata *lincsd, gmx_bool bSD2)
399 if (lincsd->rmsd_data[0] > 0)
401 return sqrt(lincsd->rmsd_data[bSD2 ? 2 : 1]/lincsd->rmsd_data[0]);
409 /* Do a set of nrec LINCS matrix multiplications.
410 * This function will return with up to date thread-local
411 * constraint data, without an OpenMP barrier.
413 static void lincs_matrix_expand(const struct gmx_lincsdata *lincsd,
414 const lincs_task_t *li_task,
416 real *rhs1, real *rhs2, real *sol)
418 int b0, b1, nrec, rec;
419 const int *blnr = lincsd->blnr;
420 const int *blbnb = lincsd->blbnb;
424 nrec = lincsd->nOrder;
426 for (rec = 0; rec < nrec; rec++)
430 if (lincsd->bTaskDep)
434 for (b = b0; b < b1; b++)
440 for (n = blnr[b]; n < blnr[b+1]; n++)
442 mvb = mvb + blcc[n]*rhs1[blbnb[n]];
445 sol[b] = sol[b] + mvb;
453 } /* nrec*(ncons+2*nrtot) flops */
455 if (lincsd->ntriangle > 0)
457 /* Perform an extra nrec recursions for only the constraints
458 * involved in rigid triangles.
459 * In this way their accuracy should come close to those of the other
460 * constraints, since traingles of constraints can produce eigenvalues
461 * around 0.7, while the effective eigenvalue for bond constraints
462 * is around 0.4 (and 0.7*0.7=0.5).
465 if (lincsd->bTaskDep)
467 /* We need a barrier here, since other threads might still be
468 * reading the contents of rhs1 and/o rhs2.
469 * We could avoid this barrier by introducing two extra rhs
470 * arrays for the triangle constraints only.
475 /* Constraints involved in a triangle are ensured to be in the same
476 * LINCS task. This means no barriers are required during the extra
477 * iterations for the triangle constraints.
479 const int *triangle = li_task->triangle;
480 const int *tri_bits = li_task->tri_bits;
482 for (rec = 0; rec < nrec; rec++)
486 for (tb = 0; tb < li_task->ntriangle; tb++)
488 int b, bits, nr0, nr1, n;
496 for (n = nr0; n < nr1; n++)
498 if (bits & (1 << (n - nr0)))
500 mvb = mvb + blcc[n]*rhs1[blbnb[n]];
504 sol[b] = sol[b] + mvb;
512 } /* nrec*(ntriangle + ncc_triangle*2) flops */
514 if (lincsd->bTaskDepTri)
516 /* The constraints triangles are decoupled from each other,
517 * but constraints in one triangle cross thread task borders.
518 * We could probably avoid this with more advanced setup code.
525 static void lincs_update_atoms_noind(int ncons, const int *bla,
527 const real *fac, rvec *r,
532 real mvb, im1, im2, tmp0, tmp1, tmp2;
536 for (b = 0; b < ncons; b++)
552 } /* 16 ncons flops */
556 for (b = 0; b < ncons; b++)
574 static void lincs_update_atoms_ind(int ncons, const int *ind, const int *bla,
576 const real *fac, rvec *r,
581 real mvb, im1, im2, tmp0, tmp1, tmp2;
585 for (bi = 0; bi < ncons; bi++)
602 } /* 16 ncons flops */
606 for (bi = 0; bi < ncons; bi++)
621 } /* 16 ncons flops */
625 static void lincs_update_atoms(struct gmx_lincsdata *li, int th,
627 const real *fac, rvec *r,
633 /* Single thread, we simply update for all constraints */
634 lincs_update_atoms_noind(li->nc_real,
635 li->bla, prefac, fac, r, invmass, x);
639 /* Update the atom vector components for our thread local
640 * constraints that only access our local atom range.
641 * This can be done without a barrier.
643 lincs_update_atoms_ind(li->task[th].nind, li->task[th].ind,
644 li->bla, prefac, fac, r, invmass, x);
646 if (li->task[li->ntask].nind > 0)
648 /* Update the constraints that operate on atoms
649 * in multiple thread atom blocks on the master thread.
654 lincs_update_atoms_ind(li->task[li->ntask].nind,
655 li->task[li->ntask].ind,
656 li->bla, prefac, fac, r, invmass, x);
663 /* Calculate the constraint distance vectors r to project on from x.
664 * Determine the right-hand side of the matrix equation using quantity f.
665 * This function only differs from calc_dr_x_xp_simd below in that
666 * no constraint length is subtracted and no PBC is used for f.
668 static void gmx_simdcall
669 calc_dr_x_f_simd(int b0,
672 const rvec * gmx_restrict x,
673 const rvec * gmx_restrict f,
674 const real * gmx_restrict blc,
675 const pbc_simd_t * pbc_simd,
676 real * gmx_restrict vbuf1,
677 real * gmx_restrict vbuf2,
678 rvec * gmx_restrict r,
679 real * gmx_restrict rhs,
680 real * gmx_restrict sol)
684 assert(b0 % GMX_SIMD_REAL_WIDTH == 0);
686 for (bs = b0; bs < b1; bs += GMX_SIMD_REAL_WIDTH)
688 gmx_simd_real_t rx_S, ry_S, rz_S, n2_S, il_S;
689 gmx_simd_real_t fx_S, fy_S, fz_S, ip_S, rhs_S;
691 gmx_hack_simd_gather_rvec_dist_pair_index(x, bla + bs*2, vbuf1,
692 &rx_S, &ry_S, &rz_S);
694 pbc_correct_dx_simd(&rx_S, &ry_S, &rz_S, pbc_simd);
696 n2_S = gmx_simd_norm2_r(rx_S, ry_S, rz_S);
697 il_S = gmx_simd_invsqrt_r(n2_S);
699 rx_S = gmx_simd_mul_r(rx_S, il_S);
700 ry_S = gmx_simd_mul_r(ry_S, il_S);
701 rz_S = gmx_simd_mul_r(rz_S, il_S);
703 gmx_simd_store_vec_to_rvec(rx_S, ry_S, rz_S, vbuf1, r + bs);
705 gmx_hack_simd_gather_rvec_dist_pair_index(f, bla + bs*2, vbuf2,
706 &fx_S, &fy_S, &fz_S);
708 ip_S = gmx_simd_iprod_r(rx_S, ry_S, rz_S,
711 rhs_S = gmx_simd_mul_r(gmx_simd_load_r(blc + bs), ip_S);
713 gmx_simd_store_r(rhs + bs, rhs_S);
714 gmx_simd_store_r(sol + bs, rhs_S);
717 #endif /* LINCS_SIMD */
719 /* LINCS projection, works on derivatives of the coordinates */
720 static void do_lincsp(rvec *x, rvec *f, rvec *fp, t_pbc *pbc,
721 struct gmx_lincsdata *lincsd, int th,
723 int econq, gmx_bool bCalcDHDL,
724 gmx_bool bCalcVir, tensor rmdf)
727 int *bla, *blnr, *blbnb;
729 real *blc, *blmf, *blcc, *rhs1, *rhs2, *sol;
731 b0 = lincsd->task[th].b0;
732 b1 = lincsd->task[th].b1;
737 blbnb = lincsd->blbnb;
738 if (econq != econqForce)
740 /* Use mass-weighted parameters */
746 /* Use non mass-weighted parameters */
748 blmf = lincsd->blmf1;
750 blcc = lincsd->tmpncc;
757 /* This SIMD code does the same as the plain-C code after the #else.
758 * The only difference is that we always call pbc code, as with SIMD
759 * the overhead of pbc computation (when not needed) is small.
763 /* Convert the pbc struct for SIMD */
764 set_pbc_simd(pbc, &pbc_simd);
766 /* Compute normalized x i-j vectors, store in r.
767 * Compute the inner product of r and xp i-j and store in rhs1.
769 calc_dr_x_f_simd(b0, b1, bla, x, f, blc,
771 lincsd->task[th].simd_buf,
772 lincsd->task[th].simd_buf + GMX_SIMD_REAL_WIDTH*DIM,
775 #else /* LINCS_SIMD */
777 /* Compute normalized i-j vectors */
780 for (b = b0; b < b1; b++)
784 pbc_dx_aiuc(pbc, x[bla[2*b]], x[bla[2*b+1]], dx);
790 for (b = b0; b < b1; b++)
794 rvec_sub(x[bla[2*b]], x[bla[2*b+1]], dx);
796 } /* 16 ncons flops */
799 for (b = b0; b < b1; b++)
806 mvb = blc[b]*(r[b][0]*(f[i][0] - f[j][0]) +
807 r[b][1]*(f[i][1] - f[j][1]) +
808 r[b][2]*(f[i][2] - f[j][2]));
814 #endif /* LINCS_SIMD */
816 if (lincsd->bTaskDep)
818 /* We need a barrier, since the matrix construction below
819 * can access entries in r of other threads.
824 /* Construct the (sparse) LINCS matrix */
825 for (b = b0; b < b1; b++)
829 for (n = blnr[b]; n < blnr[b+1]; n++)
831 blcc[n] = blmf[n]*iprod(r[b], r[blbnb[n]]);
834 /* Together: 23*ncons + 6*nrtot flops */
836 lincs_matrix_expand(lincsd, &lincsd->task[th], blcc, rhs1, rhs2, sol);
837 /* nrec*(ncons+2*nrtot) flops */
839 if (econq == econqDeriv_FlexCon)
841 /* We only want to constraint the flexible constraints,
842 * so we mask out the normal ones by setting sol to 0.
844 for (b = b0; b < b1; b++)
846 if (!(lincsd->bllen0[b] == 0 && lincsd->ddist[b] == 0))
853 /* We multiply sol by blc, so we can use lincs_update_atoms for OpenMP */
854 for (b = b0; b < b1; b++)
859 /* When constraining forces, we should not use mass weighting,
860 * so we pass invmass=NULL, which results in the use of 1 for all atoms.
862 lincs_update_atoms(lincsd, th, 1.0, sol, r,
863 (econq != econqForce) ? invmass : NULL, fp);
870 for (b = b0; b < b1; b++)
872 dhdlambda -= sol[b]*lincsd->ddist[b];
875 lincsd->task[th].dhdlambda = dhdlambda;
880 /* Constraint virial,
881 * determines sum r_bond x delta f,
882 * where delta f is the constraint correction
883 * of the quantity that is being constrained.
885 for (b = b0; b < b1; b++)
890 mvb = lincsd->bllen[b]*sol[b];
891 for (i = 0; i < DIM; i++)
894 for (j = 0; j < DIM; j++)
896 rmdf[i][j] += tmp1*r[b][j];
899 } /* 23 ncons flops */
904 /* Calculate the constraint distance vectors r to project on from x.
905 * Determine the right-hand side of the matrix equation using coordinates xp.
907 static void gmx_simdcall
908 calc_dr_x_xp_simd(int b0,
911 const rvec * gmx_restrict x,
912 const rvec * gmx_restrict xp,
913 const real * gmx_restrict bllen,
914 const real * gmx_restrict blc,
915 const pbc_simd_t * pbc_simd,
916 real * gmx_restrict vbuf1,
917 real * gmx_restrict vbuf2,
918 rvec * gmx_restrict r,
919 real * gmx_restrict rhs,
920 real * gmx_restrict sol)
924 assert(b0 % GMX_SIMD_REAL_WIDTH == 0);
926 for (bs = b0; bs < b1; bs += GMX_SIMD_REAL_WIDTH)
928 gmx_simd_real_t rx_S, ry_S, rz_S, n2_S, il_S;
929 gmx_simd_real_t rxp_S, ryp_S, rzp_S, ip_S, rhs_S;
931 gmx_hack_simd_gather_rvec_dist_pair_index(x, bla + bs*2, vbuf1,
932 &rx_S, &ry_S, &rz_S);
934 pbc_correct_dx_simd(&rx_S, &ry_S, &rz_S, pbc_simd);
936 n2_S = gmx_simd_norm2_r(rx_S, ry_S, rz_S);
937 il_S = gmx_simd_invsqrt_r(n2_S);
939 rx_S = gmx_simd_mul_r(rx_S, il_S);
940 ry_S = gmx_simd_mul_r(ry_S, il_S);
941 rz_S = gmx_simd_mul_r(rz_S, il_S);
943 gmx_simd_store_vec_to_rvec(rx_S, ry_S, rz_S, vbuf1, r + bs);
945 gmx_hack_simd_gather_rvec_dist_pair_index(xp, bla + bs*2, vbuf2,
946 &rxp_S, &ryp_S, &rzp_S);
948 pbc_correct_dx_simd(&rxp_S, &ryp_S, &rzp_S, pbc_simd);
950 ip_S = gmx_simd_iprod_r(rx_S, ry_S, rz_S,
951 rxp_S, ryp_S, rzp_S);
953 rhs_S = gmx_simd_mul_r(gmx_simd_load_r(blc + bs),
954 gmx_simd_sub_r(ip_S, gmx_simd_load_r(bllen + bs)));
956 gmx_simd_store_r(rhs + bs, rhs_S);
957 gmx_simd_store_r(sol + bs, rhs_S);
960 #endif /* LINCS_SIMD */
962 /* Determine the distances and right-hand side for the next iteration */
963 static void calc_dist_iter(int b0,
966 const rvec * gmx_restrict xp,
967 const real * gmx_restrict bllen,
968 const real * gmx_restrict blc,
971 real * gmx_restrict rhs,
972 real * gmx_restrict sol,
977 for (b = b0; b < b1; b++)
979 real len, len2, dlen2, mvb;
985 pbc_dx_aiuc(pbc, xp[bla[2*b]], xp[bla[2*b+1]], dx);
989 rvec_sub(xp[bla[2*b]], xp[bla[2*b+1]], dx);
992 dlen2 = 2*len2 - norm2(dx);
993 if (dlen2 < wfac*len2)
995 /* not race free - see detailed comment in caller */
1000 mvb = blc[b]*(len - dlen2*gmx_invsqrt(dlen2));
1008 } /* 20*ncons flops */
1012 /* As the function above, but using SIMD intrinsics */
1013 static void gmx_simdcall
1014 calc_dist_iter_simd(int b0,
1017 const rvec * gmx_restrict x,
1018 const real * gmx_restrict bllen,
1019 const real * gmx_restrict blc,
1020 const pbc_simd_t * pbc_simd,
1022 real * gmx_restrict vbuf,
1023 real * gmx_restrict rhs,
1024 real * gmx_restrict sol,
1027 gmx_simd_real_t min_S = gmx_simd_set1_r(GMX_REAL_MIN);
1028 gmx_simd_real_t two_S = gmx_simd_set1_r(2.0);
1029 gmx_simd_real_t wfac_S = gmx_simd_set1_r(wfac);
1030 gmx_simd_bool_t warn_S;
1034 assert(b0 % GMX_SIMD_REAL_WIDTH == 0);
1036 /* Initialize all to FALSE */
1037 warn_S = gmx_simd_cmplt_r(two_S, gmx_simd_setzero_r());
1039 for (bs = b0; bs < b1; bs += GMX_SIMD_REAL_WIDTH)
1041 gmx_simd_real_t rx_S, ry_S, rz_S, n2_S;
1042 gmx_simd_real_t len_S, len2_S, dlen2_S, lc_S, blc_S;
1044 gmx_hack_simd_gather_rvec_dist_pair_index(x, bla + bs*2, vbuf,
1045 &rx_S, &ry_S, &rz_S);
1047 pbc_correct_dx_simd(&rx_S, &ry_S, &rz_S, pbc_simd);
1049 n2_S = gmx_simd_norm2_r(rx_S, ry_S, rz_S);
1051 len_S = gmx_simd_load_r(bllen + bs);
1052 len2_S = gmx_simd_mul_r(len_S, len_S);
1054 dlen2_S = gmx_simd_fmsub_r(two_S, len2_S, n2_S);
1056 warn_S = gmx_simd_or_b(warn_S,
1057 gmx_simd_cmplt_r(dlen2_S,
1058 gmx_simd_mul_r(wfac_S, len2_S)));
1060 /* Avoid 1/0 by taking the max with REAL_MIN.
1061 * Note: when dlen2 is close to zero (90 degree constraint rotation),
1062 * the accuracy of the algorithm is no longer relevant.
1064 dlen2_S = gmx_simd_max_r(dlen2_S, min_S);
1066 lc_S = gmx_simd_fnmadd_r(dlen2_S, gmx_simd_invsqrt_r(dlen2_S), len_S);
1068 blc_S = gmx_simd_load_r(blc + bs);
1070 lc_S = gmx_simd_mul_r(blc_S, lc_S);
1072 gmx_simd_store_r(rhs + bs, lc_S);
1073 gmx_simd_store_r(sol + bs, lc_S);
1076 if (gmx_simd_anytrue_b(warn_S))
1081 #endif /* LINCS_SIMD */
1083 static void do_lincs(rvec *x, rvec *xp, matrix box, t_pbc *pbc,
1084 struct gmx_lincsdata *lincsd, int th,
1085 const real *invmass,
1088 real wangle, gmx_bool *bWarn,
1089 real invdt, rvec * gmx_restrict v,
1090 gmx_bool bCalcVir, tensor vir_r_m_dr)
1092 int b0, b1, b, i, j, n, iter;
1093 int *bla, *blnr, *blbnb;
1095 real *blc, *blmf, *bllen, *blcc, *rhs1, *rhs2, *sol, *blc_sol, *mlambda;
1098 b0 = lincsd->task[th].b0;
1099 b1 = lincsd->task[th].b1;
1103 blnr = lincsd->blnr;
1104 blbnb = lincsd->blbnb;
1106 blmf = lincsd->blmf;
1107 bllen = lincsd->bllen;
1108 blcc = lincsd->tmpncc;
1109 rhs1 = lincsd->tmp1;
1110 rhs2 = lincsd->tmp2;
1112 blc_sol = lincsd->tmp4;
1113 mlambda = lincsd->mlambda;
1114 nlocat = lincsd->nlocat;
1118 /* This SIMD code does the same as the plain-C code after the #else.
1119 * The only difference is that we always call pbc code, as with SIMD
1120 * the overhead of pbc computation (when not needed) is small.
1122 pbc_simd_t pbc_simd;
1124 /* Convert the pbc struct for SIMD */
1125 set_pbc_simd(pbc, &pbc_simd);
1127 /* Compute normalized x i-j vectors, store in r.
1128 * Compute the inner product of r and xp i-j and store in rhs1.
1130 calc_dr_x_xp_simd(b0, b1, bla, x, xp, bllen, blc,
1132 lincsd->task[th].simd_buf,
1133 lincsd->task[th].simd_buf + GMX_SIMD_REAL_WIDTH*DIM,
1136 #else /* LINCS_SIMD */
1140 /* Compute normalized i-j vectors */
1141 for (b = b0; b < b1; b++)
1146 pbc_dx_aiuc(pbc, x[bla[2*b]], x[bla[2*b+1]], dx);
1149 pbc_dx_aiuc(pbc, xp[bla[2*b]], xp[bla[2*b+1]], dx);
1150 mvb = blc[b]*(iprod(r[b], dx) - bllen[b]);
1157 /* Compute normalized i-j vectors */
1158 for (b = b0; b < b1; b++)
1160 real tmp0, tmp1, tmp2, rlen, mvb;
1164 tmp0 = x[i][0] - x[j][0];
1165 tmp1 = x[i][1] - x[j][1];
1166 tmp2 = x[i][2] - x[j][2];
1167 rlen = gmx_invsqrt(tmp0*tmp0 + tmp1*tmp1 + tmp2*tmp2);
1168 r[b][0] = rlen*tmp0;
1169 r[b][1] = rlen*tmp1;
1170 r[b][2] = rlen*tmp2;
1171 /* 16 ncons flops */
1175 mvb = blc[b]*(r[b][0]*(xp[i][0] - xp[j][0]) +
1176 r[b][1]*(xp[i][1] - xp[j][1]) +
1177 r[b][2]*(xp[i][2] - xp[j][2]) - bllen[b]);
1182 /* Together: 26*ncons + 6*nrtot flops */
1185 #endif /* LINCS_SIMD */
1187 if (lincsd->bTaskDep)
1189 /* We need a barrier, since the matrix construction below
1190 * can access entries in r of other threads.
1195 /* Construct the (sparse) LINCS matrix */
1196 for (b = b0; b < b1; b++)
1198 for (n = blnr[b]; n < blnr[b+1]; n++)
1200 blcc[n] = blmf[n]*iprod(r[b], r[blbnb[n]]);
1203 /* Together: 26*ncons + 6*nrtot flops */
1205 lincs_matrix_expand(lincsd, &lincsd->task[th], blcc, rhs1, rhs2, sol);
1206 /* nrec*(ncons+2*nrtot) flops */
1209 for (b = b0; b < b1; b++)
1211 mlambda[b] = blc[b]*sol[b];
1214 for (b = b0; b < b1; b += GMX_SIMD_REAL_WIDTH)
1216 gmx_simd_store_r(mlambda + b,
1217 gmx_simd_mul_r(gmx_simd_load_r(blc + b),
1218 gmx_simd_load_r(sol + b)));
1222 /* Update the coordinates */
1223 lincs_update_atoms(lincsd, th, 1.0, mlambda, r, invmass, xp);
1226 ******** Correction for centripetal effects ********
1231 wfac = cos(DEG2RAD*wangle);
1234 for (iter = 0; iter < lincsd->nIter; iter++)
1236 if ((lincsd->bCommIter && DOMAINDECOMP(cr) && cr->dd->constraints))
1241 /* Communicate the corrected non-local coordinates */
1242 if (DOMAINDECOMP(cr))
1244 dd_move_x_constraints(cr->dd, box, xp, NULL, FALSE);
1249 else if (lincsd->bTaskDep)
1255 calc_dist_iter_simd(b0, b1, bla, xp, bllen, blc, &pbc_simd, wfac,
1256 lincsd->task[th].simd_buf, rhs1, sol, bWarn);
1258 calc_dist_iter(b0, b1, bla, xp, bllen, blc, pbc, wfac,
1260 /* 20*ncons flops */
1263 lincs_matrix_expand(lincsd, &lincsd->task[th], blcc, rhs1, rhs2, sol);
1264 /* nrec*(ncons+2*nrtot) flops */
1267 for (b = b0; b < b1; b++)
1271 mvb = blc[b]*sol[b];
1276 for (b = b0; b < b1; b += GMX_SIMD_REAL_WIDTH)
1278 gmx_simd_real_t mvb;
1280 mvb = gmx_simd_mul_r(gmx_simd_load_r(blc + b),
1281 gmx_simd_load_r(sol + b));
1282 gmx_simd_store_r(blc_sol + b, mvb);
1283 gmx_simd_store_r(mlambda + b,
1284 gmx_simd_add_r(gmx_simd_load_r(mlambda + b), mvb));
1288 /* Update the coordinates */
1289 lincs_update_atoms(lincsd, th, 1.0, blc_sol, r, invmass, xp);
1291 /* nit*ncons*(37+9*nrec) flops */
1295 /* Update the velocities */
1296 lincs_update_atoms(lincsd, th, invdt, mlambda, r, invmass, v);
1297 /* 16 ncons flops */
1300 if (nlocat != NULL && (bCalcDHDL || bCalcVir))
1302 if (lincsd->bTaskDep)
1304 /* In lincs_update_atoms threads might cross-read mlambda */
1308 /* Only account for local atoms */
1309 for (b = b0; b < b1; b++)
1311 mlambda[b] *= 0.5*nlocat[b];
1320 for (b = b0; b < b1; b++)
1322 /* Note that this this is dhdl*dt^2, the dt^2 factor is corrected
1323 * later after the contributions are reduced over the threads.
1325 dhdl -= lincsd->mlambda[b]*lincsd->ddist[b];
1327 lincsd->task[th].dhdlambda = dhdl;
1332 /* Constraint virial */
1333 for (b = b0; b < b1; b++)
1337 tmp0 = -bllen[b]*mlambda[b];
1338 for (i = 0; i < DIM; i++)
1340 tmp1 = tmp0*r[b][i];
1341 for (j = 0; j < DIM; j++)
1343 vir_r_m_dr[i][j] -= tmp1*r[b][j];
1346 } /* 22 ncons flops */
1350 * 26*ncons + 6*nrtot + nrec*(ncons+2*nrtot)
1351 * + nit * (20*ncons + nrec*(ncons+2*nrtot) + 17 ncons)
1353 * (26+nrec)*ncons + (6+2*nrec)*nrtot
1354 * + nit * ((37+nrec)*ncons + 2*nrec*nrtot)
1356 * (63+nrec)*ncons + (6+4*nrec)*nrtot
1360 /* Sets the elements in the LINCS matrix for task li_task */
1361 static void set_lincs_matrix_task(struct gmx_lincsdata *li,
1362 lincs_task_t *li_task,
1363 const real *invmass,
1365 int *nCrossTaskTriangles)
1369 /* Construct the coupling coefficient matrix blmf */
1370 li_task->ntriangle = 0;
1372 *nCrossTaskTriangles = 0;
1373 for (i = li_task->b0; i < li_task->b1; i++)
1378 a2 = li->bla[2*i+1];
1379 for (n = li->blnr[i]; (n < li->blnr[i+1]); n++)
1381 int k, sign, center, end;
1385 /* If we are using multiple, independent tasks for LINCS,
1386 * the calls to check_assign_connected should have
1387 * put all connected constraints in our task.
1389 assert(li->bTaskDep || (k >= li_task->b0 && k < li_task->b1));
1391 if (a1 == li->bla[2*k] || a2 == li->bla[2*k+1])
1399 if (a1 == li->bla[2*k] || a1 == li->bla[2*k+1])
1409 li->blmf[n] = sign*invmass[center]*li->blc[i]*li->blc[k];
1410 li->blmf1[n] = sign*0.5;
1411 if (li->ncg_triangle > 0)
1415 /* Look for constraint triangles */
1416 for (nk = li->blnr[k]; (nk < li->blnr[k+1]); nk++)
1419 if (kk != i && kk != k &&
1420 (li->bla[2*kk] == end || li->bla[2*kk+1] == end))
1422 /* Check if the constraints in this triangle actually
1423 * belong to a different task. We still assign them
1424 * here, since it's convenient for the triangle
1425 * iterations, but we then need an extra barrier.
1427 if (k < li_task->b0 || k >= li_task->b1 ||
1428 kk < li_task->b0 || kk >= li_task->b1)
1430 (*nCrossTaskTriangles)++;
1433 if (li_task->ntriangle == 0 ||
1434 li_task->triangle[li_task->ntriangle - 1] < i)
1436 /* Add this constraint to the triangle list */
1437 li_task->triangle[li_task->ntriangle] = i;
1438 li_task->tri_bits[li_task->ntriangle] = 0;
1439 li_task->ntriangle++;
1440 if (li->blnr[i+1] - li->blnr[i] > static_cast<int>(sizeof(li_task->tri_bits[0])*8 - 1))
1442 gmx_fatal(FARGS, "A constraint is connected to %d constraints, this is more than the %d allowed for constraints participating in triangles",
1443 li->blnr[i+1] - li->blnr[i],
1444 sizeof(li_task->tri_bits[0])*8-1);
1447 li_task->tri_bits[li_task->ntriangle-1] |= (1 << (n - li->blnr[i]));
1456 /* Sets the elements in the LINCS matrix */
1457 void set_lincs_matrix(struct gmx_lincsdata *li, real *invmass, real lambda)
1460 const real invsqrt2 = 0.7071067811865475244;
1462 for (i = 0; (i < li->nc); i++)
1467 a2 = li->bla[2*i+1];
1468 li->blc[i] = gmx_invsqrt(invmass[a1] + invmass[a2]);
1469 li->blc1[i] = invsqrt2;
1472 /* Construct the coupling coefficient matrix blmf */
1473 int th, ntriangle = 0, ncc_triangle = 0, nCrossTaskTriangles = 0;
1474 #pragma omp parallel for reduction(+: ntriangle, ncc_triangle, nCrossTaskTriangles) num_threads(li->ntask) schedule(static)
1475 for (th = 0; th < li->ntask; th++)
1477 set_lincs_matrix_task(li, &li->task[th], invmass,
1478 &ncc_triangle, &nCrossTaskTriangles);
1479 ntriangle = li->task[th].ntriangle;
1481 li->ntriangle = ntriangle;
1482 li->ncc_triangle = ncc_triangle;
1483 li->bTaskDepTri = (nCrossTaskTriangles > 0);
1487 fprintf(debug, "The %d constraints participate in %d triangles\n",
1488 li->nc, li->ntriangle);
1489 fprintf(debug, "There are %d constraint couplings, of which %d in triangles\n",
1490 li->ncc, li->ncc_triangle);
1491 if (li->ntriangle > 0 && li->ntask > 1)
1493 fprintf(debug, "%d constraint triangles contain constraints assigned to different tasks\n",
1494 nCrossTaskTriangles);
1499 * so we know with which lambda value the masses have been set.
1501 li->matlam = lambda;
1504 static int count_triangle_constraints(t_ilist *ilist, t_blocka *at2con)
1506 int ncon1, ncon_tot;
1507 int c0, a00, a01, n1, c1, a10, a11, ac1, n2, c2, a20, a21;
1510 t_iatom *ia1, *ia2, *iap;
1512 ncon1 = ilist[F_CONSTR].nr/3;
1513 ncon_tot = ncon1 + ilist[F_CONSTRNC].nr/3;
1515 ia1 = ilist[F_CONSTR].iatoms;
1516 ia2 = ilist[F_CONSTRNC].iatoms;
1519 for (c0 = 0; c0 < ncon_tot; c0++)
1522 iap = constr_iatomptr(ncon1, ia1, ia2, c0);
1525 for (n1 = at2con->index[a01]; n1 < at2con->index[a01+1]; n1++)
1530 iap = constr_iatomptr(ncon1, ia1, ia2, c1);
1541 for (n2 = at2con->index[ac1]; n2 < at2con->index[ac1+1]; n2++)
1544 if (c2 != c0 && c2 != c1)
1546 iap = constr_iatomptr(ncon1, ia1, ia2, c2);
1549 if (a20 == a00 || a21 == a00)
1563 return ncon_triangle;
1566 static gmx_bool more_than_two_sequential_constraints(const t_ilist *ilist,
1567 const t_blocka *at2con)
1569 t_iatom *ia1, *ia2, *iap;
1570 int ncon1, ncon_tot, c;
1572 gmx_bool bMoreThanTwoSequentialConstraints;
1574 ncon1 = ilist[F_CONSTR].nr/3;
1575 ncon_tot = ncon1 + ilist[F_CONSTRNC].nr/3;
1577 ia1 = ilist[F_CONSTR].iatoms;
1578 ia2 = ilist[F_CONSTRNC].iatoms;
1580 bMoreThanTwoSequentialConstraints = FALSE;
1581 for (c = 0; c < ncon_tot && !bMoreThanTwoSequentialConstraints; c++)
1583 iap = constr_iatomptr(ncon1, ia1, ia2, c);
1586 /* Check if this constraint has constraints connected at both atoms */
1587 if (at2con->index[a1+1] - at2con->index[a1] > 1 &&
1588 at2con->index[a2+1] - at2con->index[a2] > 1)
1590 bMoreThanTwoSequentialConstraints = TRUE;
1594 return bMoreThanTwoSequentialConstraints;
1597 static int int_comp(const void *a, const void *b)
1599 return (*(int *)a) - (*(int *)b);
1602 gmx_lincsdata_t init_lincs(FILE *fplog, gmx_mtop_t *mtop,
1603 int nflexcon_global, t_blocka *at2con,
1604 gmx_bool bPLINCS, int nIter, int nProjOrder)
1606 struct gmx_lincsdata *li;
1608 gmx_moltype_t *molt;
1609 gmx_bool bMoreThanTwoSeq;
1613 fprintf(fplog, "\nInitializing%s LINear Constraint Solver\n",
1614 bPLINCS ? " Parallel" : "");
1620 gmx_mtop_ftype_count(mtop, F_CONSTR) +
1621 gmx_mtop_ftype_count(mtop, F_CONSTRNC);
1622 li->ncg_flex = nflexcon_global;
1625 li->nOrder = nProjOrder;
1627 li->max_connect = 0;
1628 for (mt = 0; mt < mtop->nmoltype; mt++)
1632 molt = &mtop->moltype[mt];
1633 for (a = 0; a < molt->atoms.nr; a++)
1635 li->max_connect = std::max(li->max_connect,
1636 at2con[mt].index[a + 1] - at2con[mt].index[a]);
1640 li->ncg_triangle = 0;
1641 bMoreThanTwoSeq = FALSE;
1642 for (mb = 0; mb < mtop->nmolblock; mb++)
1644 molt = &mtop->moltype[mtop->molblock[mb].type];
1647 mtop->molblock[mb].nmol*
1648 count_triangle_constraints(molt->ilist,
1649 &at2con[mtop->molblock[mb].type]);
1651 if (!bMoreThanTwoSeq &&
1652 more_than_two_sequential_constraints(molt->ilist, &at2con[mtop->molblock[mb].type]))
1654 bMoreThanTwoSeq = TRUE;
1658 /* Check if we need to communicate not only before LINCS,
1659 * but also before each iteration.
1660 * The check for only two sequential constraints is only
1661 * useful for the common case of H-bond only constraints.
1662 * With more effort we could also make it useful for small
1663 * molecules with nr. sequential constraints <= nOrder-1.
1665 li->bCommIter = (bPLINCS && (li->nOrder < 1 || bMoreThanTwoSeq));
1667 if (debug && bPLINCS)
1669 fprintf(debug, "PLINCS communication before each iteration: %d\n",
1673 /* LINCS can run on any number of threads.
1674 * Currently the number is fixed for the whole simulation,
1675 * but it could be set in set_lincs().
1676 * The current constraint to task assignment code can create independent
1677 * tasks only when not more than two constraints are connected sequentially.
1679 li->ntask = gmx_omp_nthreads_get(emntLINCS);
1680 li->bTaskDep = (li->ntask > 1 && bMoreThanTwoSeq);
1683 fprintf(debug, "LINCS: using %d threads, tasks are %sdependent\n",
1684 li->ntask, li->bTaskDep ? "" : "in");
1692 /* Allocate an extra elements for "task-overlap" constraints */
1693 snew(li->task, li->ntask + 1);
1696 #pragma omp parallel for num_threads(li->ntask)
1697 for (th = 0; th < li->ntask; th++)
1699 /* Per thread SIMD load buffer for loading 2 simd_width rvecs */
1700 snew_aligned(li->task[th].simd_buf, 2*simd_width*DIM,
1704 if (bPLINCS || li->ncg_triangle > 0)
1706 please_cite(fplog, "Hess2008a");
1710 please_cite(fplog, "Hess97a");
1715 fprintf(fplog, "The number of constraints is %d\n", li->ncg);
1718 fprintf(fplog, "There are inter charge-group constraints,\n"
1719 "will communicate selected coordinates each lincs iteration\n");
1721 if (li->ncg_triangle > 0)
1724 "%d constraints are involved in constraint triangles,\n"
1725 "will apply an additional matrix expansion of order %d for couplings\n"
1726 "between constraints inside triangles\n",
1727 li->ncg_triangle, li->nOrder);
1734 /* Sets up the work division over the threads */
1735 static void lincs_thread_setup(struct gmx_lincsdata *li, int natoms)
1742 if (natoms > li->atf_nalloc)
1744 li->atf_nalloc = over_alloc_large(natoms);
1745 srenew(li->atf, li->atf_nalloc);
1749 /* Clear the atom flags */
1750 for (a = 0; a < natoms; a++)
1752 bitmask_clear(&atf[a]);
1755 if (li->ntask > BITMASK_SIZE)
1757 gmx_fatal(FARGS, "More than %d threads is not supported for LINCS.", BITMASK_SIZE);
1760 for (th = 0; th < li->ntask; th++)
1762 lincs_task_t *li_task;
1765 li_task = &li->task[th];
1767 /* For each atom set a flag for constraints from each */
1768 for (b = li_task->b0; b < li_task->b1; b++)
1770 bitmask_set_bit(&atf[li->bla[b*2 ]], th);
1771 bitmask_set_bit(&atf[li->bla[b*2 + 1]], th);
1775 #pragma omp parallel for num_threads(li->ntask) schedule(static)
1776 for (th = 0; th < li->ntask; th++)
1778 lincs_task_t *li_task;
1782 li_task = &li->task[th];
1784 if (li_task->b1 - li_task->b0 > li_task->ind_nalloc)
1786 li_task->ind_nalloc = over_alloc_large(li_task->b1-li_task->b0);
1787 srenew(li_task->ind, li_task->ind_nalloc);
1788 srenew(li_task->ind_r, li_task->ind_nalloc);
1791 bitmask_init_low_bits(&mask, th);
1794 li_task->nind_r = 0;
1795 for (b = li_task->b0; b < li_task->b1; b++)
1797 /* We let the constraint with the lowest thread index
1798 * operate on atoms with constraints from multiple threads.
1800 if (bitmask_is_disjoint(atf[li->bla[b*2]], mask) &&
1801 bitmask_is_disjoint(atf[li->bla[b*2+1]], mask))
1803 /* Add the constraint to the local atom update index */
1804 li_task->ind[li_task->nind++] = b;
1808 /* Add the constraint to the rest block */
1809 li_task->ind_r[li_task->nind_r++] = b;
1814 /* We need to copy all constraints which have not be assigned
1815 * to a thread to a separate list which will be handled by one thread.
1817 li_m = &li->task[li->ntask];
1820 for (th = 0; th < li->ntask; th++)
1822 lincs_task_t *li_task;
1825 li_task = &li->task[th];
1827 if (li_m->nind + li_task->nind_r > li_m->ind_nalloc)
1829 li_m->ind_nalloc = over_alloc_large(li_m->nind+li_task->nind_r);
1830 srenew(li_m->ind, li_m->ind_nalloc);
1833 for (b = 0; b < li_task->nind_r; b++)
1835 li_m->ind[li_m->nind++] = li_task->ind_r[b];
1840 fprintf(debug, "LINCS thread %d: %d constraints\n",
1847 fprintf(debug, "LINCS thread r: %d constraints\n",
1852 /* There is no realloc with alignment, so here we make one for reals.
1853 * Note that this function does not preserve the contents of the memory.
1855 static void resize_real_aligned(real **ptr, int nelem)
1857 sfree_aligned(*ptr);
1858 snew_aligned(*ptr, nelem, align_bytes);
1861 static void assign_constraint(struct gmx_lincsdata *li,
1862 int constraint_index,
1864 real lenA, real lenB,
1865 const t_blocka *at2con)
1871 /* Make an mapping of local topology constraint index to LINCS index */
1872 li->con_index[constraint_index] = con;
1874 li->bllen0[con] = lenA;
1875 li->ddist[con] = lenB - lenA;
1876 /* Set the length to the topology A length */
1877 li->bllen[con] = lenA;
1878 li->bla[2*con] = a1;
1879 li->bla[2*con+1] = a2;
1881 /* Make space in the constraint connection matrix for constraints
1882 * connected to both end of the current constraint.
1885 at2con->index[a1 + 1] - at2con->index[a1] - 1 +
1886 at2con->index[a2 + 1] - at2con->index[a2] - 1;
1888 li->blnr[con + 1] = li->ncc;
1890 /* Increase the constraint count */
1894 /* Check if constraint with topology index constraint_index is connected
1895 * to other constraints, and if so add those connected constraints to our task.
1897 static void check_assign_connected(struct gmx_lincsdata *li,
1898 const t_iatom *iatom,
1902 const t_blocka *at2con)
1904 /* Currently this function only supports constraint groups
1905 * in which all constraints share at least one atom
1906 * (e.g. H-bond constraints).
1907 * Check both ends of the current constraint for
1908 * connected constraints. We need to assign those
1913 for (end = 0; end < 2; end++)
1917 a = (end == 0 ? a1 : a2);
1919 for (k = at2con->index[a]; k < at2con->index[a + 1]; k++)
1924 /* Check if constraint cc has not yet been assigned */
1925 if (li->con_index[cc] == -1)
1931 lenA = idef->iparams[type].constr.dA;
1932 lenB = idef->iparams[type].constr.dB;
1934 if (bDynamics || lenA != 0 || lenB != 0)
1936 assign_constraint(li, cc, iatom[3*cc + 1], iatom[3*cc + 2], lenA, lenB, at2con);
1943 /* Check if constraint with topology index constraint_index is involved
1944 * in a constraint triangle, and if so add the other two constraints
1945 * in the triangle to our task.
1947 static void check_assign_triangle(struct gmx_lincsdata *li,
1948 const t_iatom *iatom,
1951 int constraint_index,
1953 const t_blocka *at2con)
1955 int nca, cc[32], ca[32], k;
1956 int c_triangle[2] = { -1, -1 };
1959 for (k = at2con->index[a1]; k < at2con->index[a1 + 1]; k++)
1964 if (c != constraint_index)
1968 aa1 = iatom[c*3 + 1];
1969 aa2 = iatom[c*3 + 2];
1985 for (k = at2con->index[a2]; k < at2con->index[a2 + 1]; k++)
1990 if (c != constraint_index)
1994 aa1 = iatom[c*3 + 1];
1995 aa2 = iatom[c*3 + 2];
1998 for (i = 0; i < nca; i++)
2002 c_triangle[0] = cc[i];
2009 for (i = 0; i < nca; i++)
2013 c_triangle[0] = cc[i];
2021 if (c_triangle[0] >= 0)
2025 for (end = 0; end < 2; end++)
2027 /* Check if constraint c_triangle[end] has not yet been assigned */
2028 if (li->con_index[c_triangle[end]] == -1)
2033 i = c_triangle[end]*3;
2035 lenA = idef->iparams[type].constr.dA;
2036 lenB = idef->iparams[type].constr.dB;
2038 if (bDynamics || lenA != 0 || lenB != 0)
2040 assign_constraint(li, c_triangle[end], iatom[i + 1], iatom[i + 2], lenA, lenB, at2con);
2047 static void set_matrix_indices(struct gmx_lincsdata *li,
2048 const lincs_task_t *li_task,
2049 const t_blocka *at2con,
2050 gmx_bool bSortMatrix)
2054 for (b = li_task->b0; b < li_task->b1; b++)
2059 a2 = li->bla[b*2 + 1];
2062 for (k = at2con->index[a1]; k < at2con->index[a1 + 1]; k++)
2066 concon = li->con_index[at2con->a[k]];
2069 li->blbnb[i++] = concon;
2072 for (k = at2con->index[a2]; k < at2con->index[a2 + 1]; k++)
2076 concon = li->con_index[at2con->a[k]];
2079 li->blbnb[i++] = concon;
2085 /* Order the blbnb matrix to optimize memory access */
2086 qsort(&(li->blbnb[li->blnr[b]]), li->blnr[b + 1] - li->blnr[b],
2087 sizeof(li->blbnb[0]), int_comp);
2092 void set_lincs(t_idef *idef, t_mdatoms *md,
2093 gmx_bool bDynamics, t_commrec *cr,
2094 struct gmx_lincsdata *li)
2096 int natoms, nflexcon;
2099 int i, ncc_alloc_old, ncon_tot;
2104 /* Zero the thread index ranges.
2105 * Otherwise without local constraints we could return with old ranges.
2107 for (i = 0; i < li->ntask; i++)
2111 li->task[i].nind = 0;
2115 li->task[li->ntask].nind = 0;
2118 /* This is the local topology, so there are only F_CONSTR constraints */
2119 if (idef->il[F_CONSTR].nr == 0)
2121 /* There are no constraints,
2122 * we do not need to fill any data structures.
2129 fprintf(debug, "Building the LINCS connectivity\n");
2132 if (DOMAINDECOMP(cr))
2134 if (cr->dd->constraints)
2138 dd_get_constraint_range(cr->dd, &start, &natoms);
2142 natoms = cr->dd->nat_home;
2147 natoms = md->homenr;
2149 at2con = make_at2con(0, natoms, idef->il, idef->iparams, bDynamics,
2152 ncon_tot = idef->il[F_CONSTR].nr/3;
2154 /* Ensure we have enough padding for aligned loads for each thread */
2155 if (ncon_tot + li->ntask*simd_width > li->nc_alloc || li->nc_alloc == 0)
2157 li->nc_alloc = over_alloc_dd(ncon_tot + li->ntask*simd_width);
2158 srenew(li->con_index, li->nc_alloc);
2159 resize_real_aligned(&li->bllen0, li->nc_alloc);
2160 resize_real_aligned(&li->ddist, li->nc_alloc);
2161 srenew(li->bla, 2*li->nc_alloc);
2162 resize_real_aligned(&li->blc, li->nc_alloc);
2163 resize_real_aligned(&li->blc1, li->nc_alloc);
2164 srenew(li->blnr, li->nc_alloc + 1);
2165 resize_real_aligned(&li->bllen, li->nc_alloc);
2166 srenew(li->tmpv, li->nc_alloc);
2167 if (DOMAINDECOMP(cr))
2169 srenew(li->nlocat, li->nc_alloc);
2171 resize_real_aligned(&li->tmp1, li->nc_alloc);
2172 resize_real_aligned(&li->tmp2, li->nc_alloc);
2173 resize_real_aligned(&li->tmp3, li->nc_alloc);
2174 resize_real_aligned(&li->tmp4, li->nc_alloc);
2175 resize_real_aligned(&li->mlambda, li->nc_alloc);
2178 iatom = idef->il[F_CONSTR].iatoms;
2180 ncc_alloc_old = li->ncc_alloc;
2181 li->blnr[0] = li->ncc;
2183 /* Assign the constraints for li->ntask LINCS tasks.
2184 * We target a uniform distribution of constraints over the tasks.
2185 * Note that when flexible constraints are present, but are removed here
2186 * (e.g. because we are doing EM) we get imbalance, but since that doesn't
2187 * happen during normal MD, that's ok.
2189 int ncon_assign, ncon_target, con, th;
2191 /* Determine the number of constraints we need to assign here */
2192 ncon_assign = ncon_tot;
2195 /* With energy minimization, flexible constraints are ignored
2196 * (and thus minimized, as they should be).
2198 ncon_assign -= nflexcon;
2201 /* Set the target constraint count per task to exactly uniform,
2202 * this might be overridden below.
2204 ncon_target = (ncon_assign + li->ntask - 1)/li->ntask;
2206 /* Mark all constraints as unassigned by setting their index to -1 */
2207 for (con = 0; con < ncon_tot; con++)
2209 li->con_index[con] = -1;
2213 for (th = 0; th < li->ntask; th++)
2215 lincs_task_t *li_task;
2217 li_task = &li->task[th];
2220 /* With indepedent tasks we likely have H-bond constraints or constraint
2221 * pairs. The connected constraints will be pulled into the task, so the
2222 * constraints per task will often exceed ncon_target.
2223 * Triangle constraints can also increase the count, but there are
2224 * relatively few of those, so we usually expect to get ncon_target.
2228 /* We round ncon_target to a multiple of GMX_SIMD_WIDTH,
2229 * since otherwise a lot of operations can be wasted.
2230 * There are several ways to round here, we choose the one
2231 * that alternates block sizes, which helps with Intel HT.
2233 ncon_target = ((ncon_assign*(th + 1))/li->ntask - li->nc_real + GMX_SIMD_REAL_WIDTH - 1) & ~(GMX_SIMD_REAL_WIDTH - 1);
2237 /* Continue filling the arrays where we left off with the previous task,
2238 * including padding for SIMD.
2240 li_task->b0 = li->nc;
2242 while (con < ncon_tot && li->nc - li_task->b0 < ncon_target)
2244 if (li->con_index[con] == -1)
2249 type = iatom[3*con];
2250 a1 = iatom[3*con + 1];
2251 a2 = iatom[3*con + 2];
2252 lenA = idef->iparams[type].constr.dA;
2253 lenB = idef->iparams[type].constr.dB;
2254 /* Skip the flexible constraints when not doing dynamics */
2255 if (bDynamics || lenA != 0 || lenB != 0)
2257 assign_constraint(li, con, a1, a2, lenA, lenB, &at2con);
2259 if (li->ntask > 1 && !li->bTaskDep)
2261 /* We can generate independent tasks. Check if we
2262 * need to assign connected constraints to our task.
2264 check_assign_connected(li, iatom, idef, bDynamics,
2267 if (li->ntask > 1 && li->ncg_triangle > 0)
2269 /* Ensure constraints in one triangle are assigned
2272 check_assign_triangle(li, iatom, idef, bDynamics,
2273 con, a1, a2, &at2con);
2281 li_task->b1 = li->nc;
2285 /* Copy the last atom pair indices and lengths for constraints
2286 * up to a multiple of simd_width, such that we can do all
2287 * SIMD operations without having to worry about end effects.
2291 li->nc = ((li_task->b1 + simd_width - 1)/simd_width)*simd_width;
2292 last = li_task->b1 - 1;
2293 for (i = li_task->b1; i < li->nc; i++)
2295 li->bla[i*2 ] = li->bla[last*2 ];
2296 li->bla[i*2 + 1] = li->bla[last*2 + 1];
2297 li->bllen0[i] = li->bllen0[last];
2298 li->ddist[i] = li->ddist[last];
2299 li->bllen[i] = li->bllen[last];
2300 li->blnr[i + 1] = li->blnr[last + 1];
2304 /* Keep track of how many constraints we assigned */
2305 li->nc_real += li_task->b1 - li_task->b0;
2309 fprintf(debug, "LINCS task %d constraints %d - %d\n",
2310 th, li_task->b0, li_task->b1);
2314 assert(li->nc_real == ncon_assign);
2316 gmx_bool bSortMatrix;
2318 /* Without DD we order the blbnb matrix to optimize memory access.
2319 * With DD the overhead of sorting is more than the gain during access.
2321 bSortMatrix = !DOMAINDECOMP(cr);
2323 if (li->ncc > li->ncc_alloc)
2325 li->ncc_alloc = over_alloc_small(li->ncc);
2326 srenew(li->blbnb, li->ncc_alloc);
2329 #pragma omp parallel for num_threads(li->ntask) schedule(static)
2330 for (th = 0; th < li->ntask; th++)
2332 lincs_task_t *li_task;
2334 li_task = &li->task[th];
2336 if (li->ncg_triangle > 0 &&
2337 li_task->b1 - li_task->b0 > li_task->tri_alloc)
2339 /* This is allocating too much, but it is difficult to improve */
2340 li_task->tri_alloc = over_alloc_dd(li_task->b1 - li_task->b0);
2341 srenew(li_task->triangle, li_task->tri_alloc);
2342 srenew(li_task->tri_bits, li_task->tri_alloc);
2345 set_matrix_indices(li, li_task, &at2con, bSortMatrix);
2348 done_blocka(&at2con);
2352 /* Since the matrix is static, we should free some memory */
2353 li->ncc_alloc = li->ncc;
2354 srenew(li->blbnb, li->ncc_alloc);
2357 if (li->ncc_alloc > ncc_alloc_old)
2359 srenew(li->blmf, li->ncc_alloc);
2360 srenew(li->blmf1, li->ncc_alloc);
2361 srenew(li->tmpncc, li->ncc_alloc);
2364 if (DOMAINDECOMP(cr) && dd_constraints_nlocalatoms(cr->dd) != NULL)
2368 nlocat_dd = dd_constraints_nlocalatoms(cr->dd);
2370 /* Convert nlocat from local topology to LINCS constraint indexing */
2371 for (con = 0; con < ncon_tot; con++)
2373 li->nlocat[li->con_index[con]] = nlocat_dd[con];
2383 fprintf(debug, "Number of constraints is %d, padded %d, couplings %d\n",
2384 li->nc_real, li->nc, li->ncc);
2389 lincs_thread_setup(li, md->nr);
2392 set_lincs_matrix(li, md->invmass, md->lambda);
2395 static void lincs_warning(FILE *fplog,
2396 gmx_domdec_t *dd, rvec *x, rvec *xprime, t_pbc *pbc,
2397 int ncons, int *bla, real *bllen, real wangle,
2398 int maxwarn, int *warncount)
2402 real wfac, d0, d1, cosine;
2405 wfac = cos(DEG2RAD*wangle);
2407 sprintf(buf, "bonds that rotated more than %g degrees:\n"
2408 " atom 1 atom 2 angle previous, current, constraint length\n",
2410 fprintf(stderr, "%s", buf);
2413 fprintf(fplog, "%s", buf);
2416 for (b = 0; b < ncons; b++)
2422 pbc_dx_aiuc(pbc, x[i], x[j], v0);
2423 pbc_dx_aiuc(pbc, xprime[i], xprime[j], v1);
2427 rvec_sub(x[i], x[j], v0);
2428 rvec_sub(xprime[i], xprime[j], v1);
2432 cosine = iprod(v0, v1)/(d0*d1);
2435 sprintf(buf, " %6d %6d %5.1f %8.4f %8.4f %8.4f\n",
2436 ddglatnr(dd, i), ddglatnr(dd, j),
2437 RAD2DEG*acos(cosine), d0, d1, bllen[b]);
2438 fprintf(stderr, "%s", buf);
2441 fprintf(fplog, "%s", buf);
2443 if (!gmx_isfinite(d1))
2445 gmx_fatal(FARGS, "Bond length not finite.");
2451 if (*warncount > maxwarn)
2453 too_many_constraint_warnings(econtLINCS, *warncount);
2457 static void cconerr(const struct gmx_lincsdata *lincsd,
2458 rvec *x, t_pbc *pbc,
2459 real *ncons_loc, real *ssd, real *max, int *imax)
2461 const int *bla, *nlocat;
2464 int count, im, task;
2467 bllen = lincsd->bllen;
2468 nlocat = lincsd->nlocat;
2474 for (task = 0; task < lincsd->ntask; task++)
2478 for (b = lincsd->task[task].b0; b < lincsd->task[task].b1; b++)
2485 pbc_dx_aiuc(pbc, x[bla[2*b]], x[bla[2*b+1]], dx);
2489 rvec_sub(x[bla[2*b]], x[bla[2*b+1]], dx);
2492 len = r2*gmx_invsqrt(r2);
2493 d = fabs(len/bllen[b]-1);
2494 if (d > ma && (nlocat == NULL || nlocat[b]))
2506 ssd2 += nlocat[b]*d*d;
2512 *ncons_loc = (nlocat ? 0.5 : 1)*count;
2513 *ssd = (nlocat ? 0.5 : 1)*ssd2;
2518 gmx_bool constrain_lincs(FILE *fplog, gmx_bool bLog, gmx_bool bEner,
2521 struct gmx_lincsdata *lincsd, t_mdatoms *md,
2523 rvec *x, rvec *xprime, rvec *min_proj,
2524 matrix box, t_pbc *pbc,
2525 real lambda, real *dvdlambda,
2526 real invdt, rvec *v,
2527 gmx_bool bCalcVir, tensor vir_r_m_dr,
2530 int maxwarn, int *warncount)
2533 char buf[STRLEN], buf2[22], buf3[STRLEN];
2535 real ncons_loc, p_ssd, p_max = 0;
2537 gmx_bool bOK, bWarn;
2541 /* This boolean should be set by a flag passed to this routine.
2542 * We can also easily check if any constraint length is changed,
2543 * if not dH/dlambda=0 and we can also set the boolean to FALSE.
2545 bCalcDHDL = (ir->efep != efepNO && dvdlambda != NULL);
2547 if (lincsd->nc == 0 && cr->dd == NULL)
2551 lincsd->rmsd_data[0] = 0;
2552 if (ir->eI == eiSD2 && v == NULL)
2560 lincsd->rmsd_data[i] = 0;
2566 if (econq == econqCoord)
2568 /* We can't use bCalcDHDL here, since NULL can be passed for dvdlambda
2569 * also with efep!=fepNO.
2571 if (ir->efep != efepNO)
2573 if (md->nMassPerturbed && lincsd->matlam != md->lambda)
2575 set_lincs_matrix(lincsd, md->invmass, md->lambda);
2578 for (i = 0; i < lincsd->nc; i++)
2580 lincsd->bllen[i] = lincsd->bllen0[i] + lambda*lincsd->ddist[i];
2584 if (lincsd->ncg_flex)
2586 /* Set the flexible constraint lengths to the old lengths */
2589 for (i = 0; i < lincsd->nc; i++)
2591 if (lincsd->bllen[i] == 0)
2593 pbc_dx_aiuc(pbc, x[lincsd->bla[2*i]], x[lincsd->bla[2*i+1]], dx);
2594 lincsd->bllen[i] = norm(dx);
2600 for (i = 0; i < lincsd->nc; i++)
2602 if (lincsd->bllen[i] == 0)
2605 sqrt(distance2(x[lincsd->bla[2*i]],
2606 x[lincsd->bla[2*i+1]]));
2614 cconerr(lincsd, xprime, pbc,
2615 &ncons_loc, &p_ssd, &p_max, &p_imax);
2618 /* This bWarn var can be updated by multiple threads
2619 * at the same time. But as we only need to detect
2620 * if a warning occured or not, this is not an issue.
2624 /* The OpenMP parallel region of constrain_lincs for coords */
2625 #pragma omp parallel num_threads(lincsd->ntask)
2627 int th = gmx_omp_get_thread_num();
2629 clear_mat(lincsd->task[th].vir_r_m_dr);
2631 do_lincs(x, xprime, box, pbc, lincsd, th,
2634 ir->LincsWarnAngle, &bWarn,
2636 th == 0 ? vir_r_m_dr : lincsd->task[th].vir_r_m_dr);
2639 if (bLog && fplog && lincsd->nc > 0)
2641 fprintf(fplog, " Rel. Constraint Deviation: RMS MAX between atoms\n");
2642 fprintf(fplog, " Before LINCS %.6f %.6f %6d %6d\n",
2643 sqrt(p_ssd/ncons_loc), p_max,
2644 ddglatnr(cr->dd, lincsd->bla[2*p_imax]),
2645 ddglatnr(cr->dd, lincsd->bla[2*p_imax+1]));
2649 cconerr(lincsd, xprime, pbc,
2650 &ncons_loc, &p_ssd, &p_max, &p_imax);
2651 /* Check if we are doing the second part of SD */
2652 if (ir->eI == eiSD2 && v == NULL)
2660 lincsd->rmsd_data[0] = ncons_loc;
2661 lincsd->rmsd_data[i] = p_ssd;
2665 lincsd->rmsd_data[0] = 0;
2666 lincsd->rmsd_data[1] = 0;
2667 lincsd->rmsd_data[2] = 0;
2669 if (bLog && fplog && lincsd->nc > 0)
2672 " After LINCS %.6f %.6f %6d %6d\n\n",
2673 sqrt(p_ssd/ncons_loc), p_max,
2674 ddglatnr(cr->dd, lincsd->bla[2*p_imax]),
2675 ddglatnr(cr->dd, lincsd->bla[2*p_imax+1]));
2682 cconerr(lincsd, xprime, pbc,
2683 &ncons_loc, &p_ssd, &p_max, &p_imax);
2686 sprintf(buf3, " in simulation %d", cr->ms->sim);
2692 sprintf(buf, "\nStep %s, time %g (ps) LINCS WARNING%s\n"
2693 "relative constraint deviation after LINCS:\n"
2694 "rms %.6f, max %.6f (between atoms %d and %d)\n",
2695 gmx_step_str(step, buf2), ir->init_t+step*ir->delta_t,
2697 sqrt(p_ssd/ncons_loc), p_max,
2698 ddglatnr(cr->dd, lincsd->bla[2*p_imax]),
2699 ddglatnr(cr->dd, lincsd->bla[2*p_imax+1]));
2702 fprintf(fplog, "%s", buf);
2704 fprintf(stderr, "%s", buf);
2705 lincs_warning(fplog, cr->dd, x, xprime, pbc,
2706 lincsd->nc, lincsd->bla, lincsd->bllen,
2707 ir->LincsWarnAngle, maxwarn, warncount);
2709 bOK = (p_max < 0.5);
2712 if (lincsd->ncg_flex)
2714 for (i = 0; (i < lincsd->nc); i++)
2716 if (lincsd->bllen0[i] == 0 && lincsd->ddist[i] == 0)
2718 lincsd->bllen[i] = 0;
2725 /* The OpenMP parallel region of constrain_lincs for derivatives */
2726 #pragma omp parallel num_threads(lincsd->ntask)
2728 int th = gmx_omp_get_thread_num();
2730 do_lincsp(x, xprime, min_proj, pbc, lincsd, th,
2731 md->invmass, econq, bCalcDHDL,
2732 bCalcVir, th == 0 ? vir_r_m_dr : lincsd->task[th].vir_r_m_dr);
2738 /* Reduce the dH/dlambda contributions over the threads */
2743 for (th = 0; th < lincsd->ntask; th++)
2745 dhdlambda += lincsd->task[th].dhdlambda;
2747 if (econq == econqCoord)
2749 /* dhdlambda contains dH/dlambda*dt^2, correct for this */
2750 /* TODO This should probably use invdt, so that sd integrator scaling works properly */
2751 dhdlambda /= ir->delta_t*ir->delta_t;
2753 *dvdlambda += dhdlambda;
2756 if (bCalcVir && lincsd->ntask > 1)
2758 for (i = 1; i < lincsd->ntask; i++)
2760 m_add(vir_r_m_dr, lincsd->task[i].vir_r_m_dr, vir_r_m_dr);
2764 /* count assuming nit=1 */
2765 inc_nrnb(nrnb, eNR_LINCS, lincsd->nc_real);
2766 inc_nrnb(nrnb, eNR_LINCSMAT, (2+lincsd->nOrder)*lincsd->ncc);
2767 if (lincsd->ntriangle > 0)
2769 inc_nrnb(nrnb, eNR_LINCSMAT, lincsd->nOrder*lincsd->ncc_triangle);
2773 inc_nrnb(nrnb, eNR_CONSTR_V, lincsd->nc_real*2);
2777 inc_nrnb(nrnb, eNR_CONSTR_VIR, lincsd->nc_real);