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38 /* This file is completely threadsafe - keep it that way! */
47 #include "gromacs/math/paddedvector.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/math/veccompare.h"
50 #include "gromacs/mdtypes/awh_history.h"
51 #include "gromacs/mdtypes/df_history.h"
52 #include "gromacs/mdtypes/inputrec.h"
53 #include "gromacs/mdtypes/md_enums.h"
54 #include "gromacs/mdtypes/pull_params.h"
55 #include "gromacs/mdtypes/swaphistory.h"
56 #include "gromacs/pbcutil/boxutilities.h"
57 #include "gromacs/pbcutil/pbc.h"
58 #include "gromacs/utility/compare.h"
59 #include "gromacs/utility/gmxassert.h"
60 #include "gromacs/utility/smalloc.h"
61 #include "gromacs/utility/stringutil.h"
63 #include "checkpointdata.h"
65 /* The source code in this file should be thread-safe.
66 Please keep it that way. */
68 history_t::history_t() :
71 disre_rm3tav(nullptr),
78 ekinstate_t::ekinstate_t() :
89 clear_mat(ekin_total);
95 * \brief Enum describing the contents ekinstate_t writes to modular checkpoint
97 * When changing the checkpoint content, add a new element just above Count, and adjust the
98 * checkpoint functionality.
100 enum class CheckpointVersion
102 Base, //!< First version of modular checkpointing
103 Count //!< Number of entries. Add new versions right above this!
105 constexpr auto c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1);
108 template<gmx::CheckpointDataOperation operation>
109 void ekinstate_t::doCheckpoint(gmx::CheckpointData<operation> checkpointData)
111 gmx::checkpointVersion(&checkpointData, "ekinstate_t version", c_currentVersion);
113 checkpointData.scalar("bUpToDate", &bUpToDate);
118 auto numOfTensors = ekin_n;
119 checkpointData.scalar("ekin_n", &numOfTensors);
120 if (operation == gmx::CheckpointDataOperation::Read)
122 // If this isn't matching, we haven't allocated the right amount of data
123 GMX_RELEASE_ASSERT(numOfTensors == ekin_n,
124 "ekinstate_t checkpoint reading: Tensor size mismatch.");
126 for (int idx = 0; idx < numOfTensors; ++idx)
128 checkpointData.tensor(gmx::formatString("ekinh %d", idx), ekinh[idx]);
129 checkpointData.tensor(gmx::formatString("ekinf %d", idx), ekinf[idx]);
130 checkpointData.tensor(gmx::formatString("ekinh_old %d", idx), ekinh_old[idx]);
132 checkpointData.arrayRef("ekinscalef_nhc", gmx::makeCheckpointArrayRef<operation>(ekinscalef_nhc));
133 checkpointData.arrayRef("ekinscaleh_nhc", gmx::makeCheckpointArrayRef<operation>(ekinscaleh_nhc));
134 checkpointData.arrayRef("vscale_nhc", gmx::makeCheckpointArrayRef<operation>(vscale_nhc));
135 checkpointData.scalar("dekindl", &dekindl);
136 checkpointData.scalar("mvcos", &mvcos);
138 if (operation == gmx::CheckpointDataOperation::Read)
140 hasReadEkinState = true;
144 // Explicit template instantiation
145 template void ekinstate_t::doCheckpoint(gmx::CheckpointData<gmx::CheckpointDataOperation::Read> checkpointData);
146 template void ekinstate_t::doCheckpoint(gmx::CheckpointData<gmx::CheckpointDataOperation::Write> checkpointData);
148 void init_gtc_state(t_state* state, int ngtc, int nnhpres, int nhchainlength)
151 state->nnhpres = nnhpres;
152 state->nhchainlength = nhchainlength;
153 state->nosehoover_xi.resize(state->nhchainlength * state->ngtc, 0);
154 state->nosehoover_vxi.resize(state->nhchainlength * state->ngtc, 0);
155 state->therm_integral.resize(state->ngtc, 0);
156 state->baros_integral = 0.0;
157 state->nhpres_xi.resize(state->nhchainlength * nnhpres, 0);
158 state->nhpres_vxi.resize(state->nhchainlength * nnhpres, 0);
162 /* Checkpoint code relies on this function having no effect if
163 state->natoms is > 0 and passed as natoms. */
164 void state_change_natoms(t_state* state, int natoms)
166 state->natoms = natoms;
168 /* We need padding, since we might use SIMD access, but the
169 * containers here all ensure that. */
170 if (state->flags & enumValueToBitMask(StateEntry::X))
172 state->x.resizeWithPadding(natoms);
174 if (state->flags & enumValueToBitMask(StateEntry::V))
176 state->v.resizeWithPadding(natoms);
178 if (state->flags & enumValueToBitMask(StateEntry::Cgp))
180 state->cg_p.resizeWithPadding(natoms);
184 void init_dfhist_state(t_state* state, int dfhistNumLambda)
186 if (dfhistNumLambda > 0)
188 snew(state->dfhist, 1);
189 init_df_history(state->dfhist, dfhistNumLambda);
193 state->dfhist = nullptr;
197 void comp_state(const t_state* st1, const t_state* st2, gmx_bool bRMSD, real ftol, real abstol)
201 fprintf(stdout, "comparing flags\n");
202 cmp_int(stdout, "flags", -1, st1->flags, st2->flags);
203 fprintf(stdout, "comparing box\n");
204 cmp_rvecs(stdout, "box", DIM, st1->box, st2->box, FALSE, ftol, abstol);
205 fprintf(stdout, "comparing box_rel\n");
206 cmp_rvecs(stdout, "box_rel", DIM, st1->box_rel, st2->box_rel, FALSE, ftol, abstol);
207 fprintf(stdout, "comparing boxv\n");
208 cmp_rvecs(stdout, "boxv", DIM, st1->boxv, st2->boxv, FALSE, ftol, abstol);
209 if (st1->flags & enumValueToBitMask(StateEntry::SVirPrev))
211 fprintf(stdout, "comparing shake vir_prev\n");
212 cmp_rvecs(stdout, "svir_prev", DIM, st1->svir_prev, st2->svir_prev, FALSE, ftol, abstol);
214 if (st1->flags & enumValueToBitMask(StateEntry::FVirPrev))
216 fprintf(stdout, "comparing force vir_prev\n");
217 cmp_rvecs(stdout, "fvir_prev", DIM, st1->fvir_prev, st2->fvir_prev, FALSE, ftol, abstol);
219 if (st1->flags & enumValueToBitMask(StateEntry::PressurePrevious))
221 fprintf(stdout, "comparing prev_pres\n");
222 cmp_rvecs(stdout, "pres_prev", DIM, st1->pres_prev, st2->pres_prev, FALSE, ftol, abstol);
224 cmp_int(stdout, "ngtc", -1, st1->ngtc, st2->ngtc);
225 cmp_int(stdout, "nhchainlength", -1, st1->nhchainlength, st2->nhchainlength);
226 if (st1->ngtc == st2->ngtc && st1->nhchainlength == st2->nhchainlength)
228 for (i = 0; i < st1->ngtc; i++)
230 nc = i * st1->nhchainlength;
231 for (j = 0; j < nc; j++)
233 cmp_real(stdout, "nosehoover_xi", i, st1->nosehoover_xi[nc + j], st2->nosehoover_xi[nc + j], ftol, abstol);
237 cmp_int(stdout, "nnhpres", -1, st1->nnhpres, st2->nnhpres);
238 if (st1->nnhpres == st2->nnhpres && st1->nhchainlength == st2->nhchainlength)
240 for (i = 0; i < st1->nnhpres; i++)
242 nc = i * st1->nhchainlength;
243 for (j = 0; j < nc; j++)
245 cmp_real(stdout, "nosehoover_xi", i, st1->nhpres_xi[nc + j], st2->nhpres_xi[nc + j], ftol, abstol);
250 cmp_int(stdout, "natoms", -1, st1->natoms, st2->natoms);
251 if (st1->natoms == st2->natoms)
253 if ((st1->flags & enumValueToBitMask(StateEntry::X))
254 && (st2->flags & enumValueToBitMask(StateEntry::X)))
256 fprintf(stdout, "comparing x\n");
257 cmp_rvecs(stdout, "x", st1->natoms, st1->x.rvec_array(), st2->x.rvec_array(), bRMSD, ftol, abstol);
259 if ((st1->flags & enumValueToBitMask(StateEntry::V))
260 && (st2->flags & enumValueToBitMask(StateEntry::V)))
262 fprintf(stdout, "comparing v\n");
263 cmp_rvecs(stdout, "v", st1->natoms, st1->v.rvec_array(), st2->v.rvec_array(), bRMSD, ftol, abstol);
268 rvec* makeRvecArray(gmx::ArrayRef<const gmx::RVec> v, gmx::index n)
270 GMX_ASSERT(v.ssize() >= n, "We can't copy more elements than the vector size");
276 const rvec* vPtr = as_rvec_array(v.data());
277 for (gmx::index i = 0; i < n; i++)
279 copy_rvec(vPtr[i], dest[i]);
306 // It would be nicer to initialize these with {} or {{0}} in the
307 // above initialization list, but uncrustify doesn't understand
309 // TODO Fix this if we switch to clang-format some time.
314 clear_mat(pres_prev);
315 clear_mat(svir_prev);
316 clear_mat(fvir_prev);
319 void set_box_rel(const t_inputrec* ir, t_state* state)
321 /* Make sure the box obeys the restrictions before we fix the ratios */
322 correct_box(nullptr, 0, state->box);
324 clear_mat(state->box_rel);
326 if (inputrecPreserveShape(ir))
328 const int ndim = ir->epct == PressureCouplingType::SemiIsotropic ? 2 : 3;
329 do_box_rel(ndim, ir->deform, state->box_rel, state->box, true);
333 void preserve_box_shape(const t_inputrec* ir, matrix box_rel, matrix box)
335 if (inputrecPreserveShape(ir))
337 const int ndim = ir->epct == PressureCouplingType::SemiIsotropic ? 2 : 3;
338 do_box_rel(ndim, ir->deform, box_rel, box, false);
342 void printLambdaStateToLog(FILE* fplog, gmx::ArrayRef<const real> lambda, const bool isInitialOutput)
344 if (fplog != nullptr)
346 fprintf(fplog, "%s vector of lambda components:[ ", isInitialOutput ? "Initial" : "Current");
347 for (const auto& l : lambda)
349 fprintf(fplog, "%10.4f ", l);
351 fprintf(fplog, "]\n%s", isInitialOutput ? "" : "\n");
355 void initialize_lambdas(FILE* fplog, const t_inputrec& ir, bool isMaster, int* fep_state, gmx::ArrayRef<real> lambda)
357 /* TODO: Clean up initialization of fep_state and lambda in
358 t_state. This function works, but could probably use a logic
359 rewrite to keep all the different types of efep straight. */
361 if ((ir.efep == FreeEnergyPerturbationType::No) && (!ir.bSimTemp))
366 const t_lambda* fep = ir.fepvals.get();
369 *fep_state = fep->init_fep_state; /* this might overwrite the checkpoint
370 if checkpoint is set -- a kludge is in for now
374 for (int i = 0; i < static_cast<int>(FreeEnergyPerturbationCouplingType::Count); i++)
377 /* overwrite lambda state with init_lambda for now for backwards compatibility */
378 if (fep->init_lambda >= 0) /* if it's -1, it was never initialized */
380 thisLambda = fep->init_lambda;
384 thisLambda = fep->all_lambda[i][fep->init_fep_state];
388 lambda[i] = thisLambda;
393 /* need to rescale control temperatures to match current state */
394 for (int i = 0; i < ir.opts.ngtc; i++)
396 if (ir.opts.ref_t[i] > 0)
398 ir.opts.ref_t[i] = ir.simtempvals->temperatures[fep->init_fep_state];
403 /* Send to the log the information on the current lambdas */
404 const bool isInitialOutput = true;
405 printLambdaStateToLog(fplog, lambda, isInitialOutput);