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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/compat/make_unique.h"
58 #include "gromacs/gmxlib/network.h"
59 #include "gromacs/mdlib/stophandler.h"
60 #include "gromacs/mdrun/logging.h"
61 #include "gromacs/mdrun/multisim.h"
62 #include "gromacs/mdrun/runner.h"
63 #include "gromacs/mdrunutility/handlerestart.h"
64 #include "gromacs/mdtypes/commrec.h"
65 #include "gromacs/utility/arraysize.h"
66 #include "gromacs/utility/fatalerror.h"
67 #include "gromacs/utility/smalloc.h"
69 #include "gmxapi/exceptions.h"
70 #include "gmxapi/session.h"
71 #include "gmxapi/status.h"
72 #include "gmxapi/version.h"
74 #include "context-impl.h"
75 #include "createsession.h"
76 #include "session-impl.h"
82 ContextImpl::ContextImpl()
84 GMX_ASSERT(session_.expired(), "This implementation assumes an expired weak_ptr at initialization.");
87 std::shared_ptr<gmxapi::ContextImpl> ContextImpl::create()
89 std::shared_ptr<ContextImpl> impl = std::make_shared<ContextImpl>();
93 std::shared_ptr<Session> ContextImpl::launch(const Workflow &work)
96 // Much of this implementation is not easily testable: we need tools to inspect simulation results and to modify
99 std::shared_ptr<Session> launchedSession = nullptr;
101 // This implementation can only run one workflow at a time.
102 // Check whether we are already aware of an active session.
103 if (session_.expired())
105 // Check workflow spec, build graph for current context, launch and return new session.
106 // \todo This is specific to the session implementation...
107 auto mdNode = work.getNode("MD");
108 std::string filename {};
109 if (mdNode != nullptr)
111 filename = mdNode->params();
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.
123 // Note: these output options normalize the file names, but not their
124 // paths. gmxapi 0.0.7 changes working directory for each session, so the
125 // relative paths are appropriate, but a near-future version will avoid
126 // changing directories once the process starts and manage file paths explicitly.
127 using gmxapi::c_majorVersion;
128 using gmxapi::c_minorVersion;
129 using gmxapi::c_patchVersion;
130 static_assert(!(c_majorVersion != 0 || c_minorVersion != 0 || c_patchVersion > 7),
131 "Developer notice: check assumptions about working directory and relative file paths for this "
132 "software version.");
134 // Set input TPR name
135 mdArgs_.emplace_back("-s");
136 mdArgs_.emplace_back(filename);
137 // Set checkpoint file name
138 mdArgs_.emplace_back("-cpi");
139 mdArgs_.emplace_back("state.cpt");
141 // Create a mock argv. Note that argv[0] is expected to hold the program name.
142 const int offset = 1;
143 const auto argc = static_cast<size_t>(mdArgs_.size() + offset);
144 auto argv = std::vector<char *>(argc, nullptr);
145 // argv[0] is ignored, but should be a valid string (e.g. null terminated array of char)
146 argv[0] = new char[1];
148 for (size_t argvIndex = offset; argvIndex < argc; ++argvIndex)
150 const auto &mdArg = mdArgs_[argvIndex - offset];
151 argv[argvIndex] = new char[mdArg.length() + 1];
152 strcpy(argv[argvIndex], mdArg.c_str());
155 // pointer-to-t_commrec is the de facto handle type for communications record.
156 // Complete shared / borrowed ownership requires a reference to this stack variable
157 // (or pointer-to-pointer-to-t_commrec) since borrowing code may update the pointer.
158 // \todo Define the ownership and lifetime management semantics for a communication record, handle or value type.
160 // Note: this communications record initialization acts directly on
161 // MPI_COMM_WORLD and is incompatible with MPI environment sharing in
162 // gmxapi through 0.0.7, at least.
163 options_.cr = init_commrec();
165 const char *desc[] = {"gmxapi placeholder text"};
166 if (options_.updateFromCommandLine(argc, argv.data(), desc) == 0)
171 if (MASTER(options_.cr))
173 options_.logFileGuard = openLogFile(ftp2fn(efLOG,
174 options_.filenames.size(),
175 options_.filenames.data()),
176 options_.mdrunOptions.continuationOptions.appendFiles,
178 options_.cr->nnodes);
181 auto simulationContext = createSimulationContext(options_.cr);
183 auto builder = MdrunnerBuilder(compat::not_null<decltype( &simulationContext)>(&simulationContext));
184 builder.addSimulationMethod(options_.mdrunOptions, options_.pforce);
185 builder.addDomainDecomposition(options_.domdecOptions);
186 // \todo pass by value
187 builder.addNonBonded(options_.nbpu_opt_choices[0]);
188 // \todo pass by value
189 builder.addElectrostatics(options_.pme_opt_choices[0], options_.pme_fft_opt_choices[0]);
190 builder.addNeighborList(options_.nstlist_cmdline);
191 builder.addReplicaExchange(options_.replExParams);
192 // \todo take ownership of multisim resources (ms)
193 builder.addMultiSim(options_.ms);
194 // \todo Provide parallelism resources through SimulationContext.
195 // Need to establish run-time values from various inputs to provide a resource handle to Mdrunner
196 builder.addHardwareOptions(options_.hw_opt);
197 // \todo File names are parameters that should be managed modularly through further factoring.
198 builder.addFilenames(options_.filenames);
199 // Note: The gmx_output_env_t life time is not managed after the call to parse_common_args.
200 // \todo Implement lifetime management for gmx_output_env_t.
201 // \todo Output environment should be configured outside of Mdrunner and provided as a resource.
202 builder.addOutputEnvironment(options_.oenv);
203 builder.addLogFile(options_.logFileGuard.get());
205 // Note, creation is not mature enough to be exposed in the external API yet.
206 launchedSession = createSession(shared_from_this(),
209 std::move(options_.logFileGuard),
212 // Clean up argv once builder is no longer in use
213 for (auto && string : argv)
215 if (string != nullptr)
225 throw gmxapi::ProtocolError("Tried to launch a session while a session is still active.");
228 if (launchedSession != nullptr)
230 // Update weak reference.
231 session_ = launchedSession;
233 return launchedSession;
236 // As of gmxapi 0.0.3 there is only one Context type
238 Context {ContextImpl::create()}
240 GMX_ASSERT(impl_, "Context requires a non-null implementation member.");
243 std::shared_ptr<Session> Context::launch(const Workflow &work)
245 return impl_->launch(work);
248 Context::Context(std::shared_ptr<ContextImpl> impl) :
249 impl_ {std::move(impl)}
251 GMX_ASSERT(impl_, "Context requires a non-null implementation member.");
254 void Context::setMDArgs(const MDArgs &mdArgs)
256 impl_->mdArgs_ = mdArgs;
259 Context::~Context() = default;
261 } // end namespace gmxapi