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37 * Implements declarations from in simulationdatabase.h
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \ingroup module_mdrun_integration_tests
44 #include "simulationdatabase.h"
49 #include "gromacs/utility/stringutil.h"
51 #include "testutils/testasserts.h"
62 using MdpFileValues = std::map<std::string, MdpFieldValues>;
64 //! Database of .mdp strings that supports prepareDefaultMdpValues()
65 MdpFileValues mdpFileValueDatabase_g
67 // Simple system with 12 argon atoms, fairly widely separated
73 "compressibility", "5e-10"
79 // Simple system with 5 water molecules, fairly widely separated
82 "compressibility", "5e-10"
88 // Simple system with 5832 argon atoms, suitable for normal pressure coupling
94 // Simple system with 216 water molecules, condensed phase
98 // Capped alanine peptide in vacuo with virtual sites
100 "alanine_vsite_vacuo", { {
101 "constraints", "all-bonds"
104 "compressibility", "5e-10"
110 // Capped alanine peptide in aqueous condensed phase, with virtual sites
112 "alanine_vsite_solvated", { {
113 "constraints", "all-bonds"
116 // Nonanol molecule in vacuo, topology suitable for testing FEP
117 // on KE, angles, dihedral restraints, coulomb and vdw
123 "compressibility", "5e-10"
129 "constraints", "h-bonds"
137 init-lambda-state = 3
138 mass-lambdas = 0.0 0.5 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
139 bonded-lambdas = 0.0 0.0 0.0 0.5 1.0 1.0 1.0 1.0 1.0 1.0 1.0
140 restraint-lambdas = 0.0 0.0 0.0 0.0 0.0 0.5 1.0 1.0 1.0 1.0 1.0
141 vdw-lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 1.0 1.0 1.0
142 coul-lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 1.0
143 ;couple-moltype = nonanol
144 ;couple-lambda0 = none
145 ;couple-lambda1 = vdw-q
146 ;couple-intramol = yes)"
151 /*! \brief Prepare default .mdp values
153 * Insert suitable .mdp defaults, so that \c mdpFileValueDatabase_g
154 * does not need to specify repetitive values. This works because
155 * std::map.insert() does not over-write elements that already exist.
157 * \todo ideally some of these default values should be the same as
158 * grompp uses, and sourced from the same place, but that code is a
159 * bit of a jungle until we transition to using IMdpOptions more.
161 * \throws std::bad_alloc if out of memory
162 * std::out_of_range if \c simulationName is not in the database */
163 MdpFieldValues prepareDefaultMdpFieldValues(const char *simulationName)
165 using MdpField = MdpFieldValues::value_type;
167 auto &mdpFieldValues = mdpFileValueDatabase_g.at(simulationName);
168 mdpFieldValues.insert(MdpField("nsteps", "16"));
169 mdpFieldValues.insert(MdpField("ref-t", "298"));
170 mdpFieldValues.insert(MdpField("tau-p", "1"));
171 mdpFieldValues.insert(MdpField("compressibility", "5e-5"));
172 mdpFieldValues.insert(MdpField("constraints", "none"));
173 mdpFieldValues.insert(MdpField("other", ""));
175 return mdpFieldValues;
181 prepareMdpFieldValues(const char *simulationName,
182 const char *integrator,
186 using MdpField = MdpFieldValues::value_type;
188 auto mdpFieldValues = prepareDefaultMdpFieldValues(simulationName);
189 mdpFieldValues.insert(MdpField("integrator", integrator));
190 mdpFieldValues.insert(MdpField("tcoupl", tcoupl));
191 mdpFieldValues.insert(MdpField("pcoupl", pcoupl));
192 return mdpFieldValues;
196 prepareMdpFileContents(const MdpFieldValues &mdpFieldValues)
198 /* Set up an .mdp file that permits a highly reproducible
199 * simulation. The format string needs to be configured with
200 * values for various .mdp fields to suit the kind of system
201 * used and testing needed. It also
202 * - writes frames from different kinds of steps: starting, ending, intermediate NS, intermediate non-NS
203 * - has other steps between frame-writing steps
204 * - has enough buffer that e.g. a rerun will compute the same potential energy even though it does NS every frame
205 * - has very slow pressure coupling and weak compressibility (since otherwise the box will shrink too fast)
206 * - can have arbitrary chunks of .mdp content appended to it (but it is up to grompp how it deals with duplicate fields)
207 * - sets random seeds to known values
208 * - uses cutoffs that fit inside boxes even after GPU mdrun scales rlist
210 * Note that forces computed in the absence of energy computations
211 * generally follow a different code path from those computed with
212 * energies. However a rerun always computes energies, so we don't
213 * currently have a good way to compare forces at steps where
214 * energies were not computed with those from rerun on the same
217 return formatString(R"(rcoulomb = 0.7
221 verlet-buffer-tolerance = 0.000001
235 pcoupltype = isotropic
240 constraint-algorithm = lincs
244 mdpFieldValues.at("nsteps").c_str(),
245 mdpFieldValues.at("integrator").c_str(),
246 mdpFieldValues.at("tcoupl").c_str(),
247 mdpFieldValues.at("ref-t").c_str(),
248 mdpFieldValues.at("pcoupl").c_str(),
249 mdpFieldValues.at("tau-p").c_str(),
250 mdpFieldValues.at("compressibility").c_str(),
251 mdpFieldValues.at("constraints").c_str(),
252 mdpFieldValues.at("other").c_str());