2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2018,2020, 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.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * \brief Implementation details of gmxapi::Context
38 * \todo Share mdrun input handling implementation via modernized modular options framework.
39 * Initial implementation of `launch` relies on borrowed code from the mdrun command
40 * line input processing.
42 * \author M. Eric Irrgang <ericirrgang@gmail.com>
46 #include "gmxapi/context.h"
54 #include "gromacs/commandline/pargs.h"
55 #include "gromacs/commandline/filenm.h"
56 #include "gromacs/commandline/pargs.h"
57 #include "gromacs/mdlib/stophandler.h"
58 #include "gromacs/mdrunutility/logging.h"
59 #include "gromacs/mdrunutility/multisim.h"
60 #include "gromacs/mdrun/runner.h"
61 #include "gromacs/mdrunutility/handlerestart.h"
62 #include "gromacs/utility/arraysize.h"
63 #include "gromacs/utility/fatalerror.h"
64 #include "gromacs/utility/smalloc.h"
66 #include "gmxapi/exceptions.h"
67 #include "gmxapi/session.h"
68 #include "gmxapi/status.h"
69 #include "gmxapi/version.h"
71 #include "context_impl.h"
72 #include "createsession.h"
73 #include "session_impl.h"
79 ContextImpl::ContextImpl()
81 GMX_ASSERT(session_.expired(),
82 "This implementation assumes an expired weak_ptr at initialization.");
85 std::shared_ptr<gmxapi::ContextImpl> ContextImpl::create()
87 std::shared_ptr<ContextImpl> impl = std::make_shared<ContextImpl>();
91 std::shared_ptr<Session> ContextImpl::launch(const Workflow& work)
94 // Much of this implementation is not easily testable: we need tools to inspect simulation
95 // results and to modify simulation inputs.
97 std::shared_ptr<Session> launchedSession = nullptr;
99 // This implementation can only run one workflow at a time.
100 // Check whether we are already aware of an active session.
101 if (session_.expired())
103 // Check workflow spec, build graph for current context, launch and return new session.
104 // \todo This is specific to the session implementation...
105 auto mdNode = work.getNode("MD");
106 std::string filename{};
107 if (mdNode != nullptr)
109 filename = mdNode->params();
112 /* Mock up the argv interface used by option processing infrastructure.
114 * As default behavior, automatically extend trajectories from the checkpoint file.
115 * In the future, our API for objects used to initialize a simulation needs to address the fact that currently a
116 * microstate requires data from both the TPR and checkpoint file to be fully specified. Put another way,
118 * GROMACS simulations can take a "configuration" as input that does not constitute a complete microstate in
119 * terms of hidden degrees of freedom (integrator/thermostat/barostat/PRNG state), but we want a clear notion of
120 * a microstate for gmxapi interfaces.
122 * TODO: Remove `-s` and `-cpi` arguments.
123 * Ref: https://gitlab.com/gromacs/gromacs/-/issues/3652
126 // Set input TPR name
127 mdArgs_.emplace_back("-s");
128 mdArgs_.emplace_back(filename);
130 // Set checkpoint file name
131 mdArgs_.emplace_back("-cpi");
132 mdArgs_.emplace_back("state.cpt");
133 /* Note: we normalize the checkpoint file name, but not its full path.
134 * Through version 0.0.8, gmxapi clients change working directory
135 * for each session, so relative path(s) below are appropriate.
136 * A future gmxapi version should avoid changing directories once the
137 * process starts and instead manage files (paths) in an absolute and
138 * immutable way, with abstraction provided through the Context chain-of-responsibility.
139 * TODO: API abstractions for initializing simulations that may be new or partially
140 * complete. Reference gmxapi milestone 13 at https://gitlab.com/gromacs/gromacs/-/issues/2585
143 // Create a mock argv. Note that argv[0] is expected to hold the program name.
144 const int offset = 1;
145 const auto argc = static_cast<size_t>(mdArgs_.size() + offset);
146 auto argv = std::vector<char*>(argc, nullptr);
147 // argv[0] is ignored, but should be a valid string (e.g. null terminated array of char)
148 argv[0] = new char[1];
150 for (size_t argvIndex = offset; argvIndex < argc; ++argvIndex)
152 const auto& mdArg = mdArgs_[argvIndex - offset];
153 argv[argvIndex] = new char[mdArg.length() + 1];
154 strcpy(argv[argvIndex], mdArg.c_str());
157 auto mdModules = std::make_unique<MDModules>();
159 const char* desc[] = { "gmxapi placeholder text" };
160 if (options_.updateFromCommandLine(argc, argv.data(), desc) == 0)
165 ArrayRef<const std::string> multiSimDirectoryNames =
166 opt2fnsIfOptionSet("-multidir", ssize(options_.filenames), options_.filenames.data());
167 // Set up the communicator, where possible (see docs for
168 // SimulationContext).
169 MPI_Comm communicator = GMX_LIB_MPI ? MPI_COMM_WORLD : MPI_COMM_NULL;
170 // The SimulationContext is necessary with gmxapi so that
171 // resources owned by the client code can have suitable
172 // lifetime. The gmx wrapper binary uses the same infrastructure,
173 // but the lifetime is now trivially that of the invocation of the
175 SimulationContext simulationContext(communicator, multiSimDirectoryNames);
178 StartingBehavior startingBehavior = StartingBehavior::NewSimulation;
179 LogFilePtr logFileGuard = nullptr;
180 gmx_multisim_t* ms = simulationContext.multiSimulation_.get();
181 std::tie(startingBehavior, logFileGuard) =
182 handleRestart(findIsSimulationMasterRank(ms, communicator), communicator, ms,
183 options_.mdrunOptions.appendingBehavior, ssize(options_.filenames),
184 options_.filenames.data());
186 auto builder = MdrunnerBuilder(std::move(mdModules),
187 compat::not_null<SimulationContext*>(&simulationContext));
188 builder.addSimulationMethod(options_.mdrunOptions, options_.pforce, startingBehavior);
189 builder.addDomainDecomposition(options_.domdecOptions);
190 // \todo pass by value
191 builder.addNonBonded(options_.nbpu_opt_choices[0]);
192 // \todo pass by value
193 builder.addElectrostatics(options_.pme_opt_choices[0], options_.pme_fft_opt_choices[0]);
194 builder.addBondedTaskAssignment(options_.bonded_opt_choices[0]);
195 builder.addUpdateTaskAssignment(options_.update_opt_choices[0]);
196 builder.addNeighborList(options_.nstlist_cmdline);
197 builder.addReplicaExchange(options_.replExParams);
198 // Need to establish run-time values from various inputs to provide a resource handle to Mdrunner
199 builder.addHardwareOptions(options_.hw_opt);
201 // \todo File names are parameters that should be managed modularly through further factoring.
202 builder.addFilenames(options_.filenames);
203 // TODO: Remove `s` and `-cpi` from LegacyMdrunOptions before launch(). #3652
204 auto simulationInput = makeSimulationInput(options_);
205 builder.addInput(simulationInput);
207 // Note: The gmx_output_env_t life time is not managed after the call to parse_common_args.
208 // \todo Implement lifetime management for gmx_output_env_t.
209 // \todo Output environment should be configured outside of Mdrunner and provided as a resource.
210 builder.addOutputEnvironment(options_.oenv);
211 builder.addLogFile(logFileGuard.get());
213 // Note, creation is not mature enough to be exposed in the external API yet.
214 launchedSession = createSession(shared_from_this(), std::move(builder),
215 std::move(simulationContext), std::move(logFileGuard));
217 // Clean up argv once builder is no longer in use
218 // TODO: Remove long-lived references to argv so this is no longer necessary.
219 // Ref https://gitlab.com/gromacs/gromacs/-/issues/2877
220 for (auto&& string : argv)
222 if (string != nullptr)
231 throw gmxapi::ProtocolError("Tried to launch a session while a session is still active.");
234 if (launchedSession != nullptr)
236 // Update weak reference.
237 session_ = launchedSession;
239 return launchedSession;
242 // As of gmxapi 0.0.3 there is only one Context type
243 Context::Context() : Context{ ContextImpl::create() }
245 GMX_ASSERT(impl_, "Context requires a non-null implementation member.");
248 std::shared_ptr<Session> Context::launch(const Workflow& work)
250 return impl_->launch(work);
253 Context::Context(std::shared_ptr<ContextImpl> impl) : impl_{ std::move(impl) }
255 GMX_ASSERT(impl_, "Context requires a non-null implementation member.");
258 void Context::setMDArgs(const MDArgs& mdArgs)
260 impl_->mdArgs_ = mdArgs;
263 Context::~Context() = default;
265 } // end namespace gmxapi