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