*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011,2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2011-2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* the role of SimulationContext, and should be moved there */
class LegacyMdrunOptions
{
- public:
- //! Ongoing collection of mdrun options
- MdrunOptions mdrunOptions;
- //! Options for the domain decomposition.
- DomdecOptions domdecOptions;
- //! Parallelism-related user options.
- gmx_hw_opt_t hw_opt;
- //! Command-line override for the duration of a neighbor list with the Verlet scheme.
- int nstlist_cmdline = 0;
- //! Parameters for replica-exchange simulations.
- ReplicaExchangeParameters replExParams;
+public:
+ //! Ongoing collection of mdrun options
+ MdrunOptions mdrunOptions;
+ //! Options for the domain decomposition.
+ DomdecOptions domdecOptions;
+ //! Parallelism-related user options.
+ gmx_hw_opt_t hw_opt;
+ //! Command-line override for the duration of a neighbor list with the Verlet scheme.
+ int nstlist_cmdline = 0;
+ //! Parameters for replica-exchange simulations.
+ ReplicaExchangeParameters replExParams;
- //! Filename options to fill from command-line argument values.
- std::vector<t_filenm> filenames =
- {{{ efTPR, nullptr, nullptr, ffREAD },
- { efTRN, "-o", nullptr, ffWRITE },
- { efCOMPRESSED, "-x", nullptr, ffOPTWR },
- { efCPT, "-cpi", nullptr, ffOPTRD | ffALLOW_MISSING },
- { efCPT, "-cpo", nullptr, ffOPTWR },
- { efSTO, "-c", "confout", ffWRITE },
- { efEDR, "-e", "ener", ffWRITE },
- { efLOG, "-g", "md", ffWRITE },
- { efXVG, "-dhdl", "dhdl", ffOPTWR },
- { efXVG, "-field", "field", ffOPTWR },
- { efXVG, "-table", "table", ffOPTRD },
- { efXVG, "-tablep", "tablep", ffOPTRD },
- { efXVG, "-tableb", "table", ffOPTRDMULT },
- { efTRX, "-rerun", "rerun", ffOPTRD },
- { efXVG, "-tpi", "tpi", ffOPTWR },
- { efXVG, "-tpid", "tpidist", ffOPTWR },
- { efEDI, "-ei", "sam", ffOPTRD },
- { efXVG, "-eo", "edsam", ffOPTWR },
- { efXVG, "-px", "pullx", ffOPTWR },
- { efXVG, "-pf", "pullf", ffOPTWR },
- { efXVG, "-ro", "rotation", ffOPTWR },
- { efLOG, "-ra", "rotangles", ffOPTWR },
- { efLOG, "-rs", "rotslabs", ffOPTWR },
- { efLOG, "-rt", "rottorque", ffOPTWR },
- { efMTX, "-mtx", "nm", ffOPTWR },
- { efRND, "-multidir", nullptr, ffOPTRDMULT},
- { efXVG, "-awh", "awhinit", ffOPTRD },
- { efDAT, "-membed", "membed", ffOPTRD },
- { efTOP, "-mp", "membed", ffOPTRD },
- { efNDX, "-mn", "membed", ffOPTRD },
- { efXVG, "-if", "imdforces", ffOPTWR },
- { efXVG, "-swap", "swapions", ffOPTWR }}};
+ //! Filename options to fill from command-line argument values.
+ std::vector<t_filenm> filenames = { { { efTPR, nullptr, nullptr, ffREAD },
+ { efTRN, "-o", nullptr, ffWRITE },
+ { efCOMPRESSED, "-x", nullptr, ffOPTWR },
+ { efCPT, "-cpi", nullptr, ffOPTRD | ffALLOW_MISSING },
+ { efCPT, "-cpo", nullptr, ffOPTWR },
+ { efSTO, "-c", "confout", ffWRITE },
+ { efEDR, "-e", "ener", ffWRITE },
+ { efLOG, "-g", "md", ffWRITE },
+ { efXVG, "-dhdl", "dhdl", ffOPTWR },
+ { efXVG, "-field", "field", ffOPTWR },
+ { efXVG, "-table", "table", ffOPTRD },
+ { efXVG, "-tablep", "tablep", ffOPTRD },
+ { efXVG, "-tableb", "table", ffOPTRDMULT },
+ { efTRX, "-rerun", "rerun", ffOPTRD },
+ { efXVG, "-tpi", "tpi", ffOPTWR },
+ { efXVG, "-tpid", "tpidist", ffOPTWR },
+ { efEDI, "-ei", "sam", ffOPTRD },
+ { efXVG, "-eo", "edsam", ffOPTWR },
+ { efXVG, "-px", "pullx", ffOPTWR },
+ { efXVG, "-pf", "pullf", ffOPTWR },
+ { efXVG, "-ro", "rotation", ffOPTWR },
+ { efLOG, "-ra", "rotangles", ffOPTWR },
+ { efLOG, "-rs", "rotslabs", ffOPTWR },
+ { efLOG, "-rt", "rottorque", ffOPTWR },
+ { efMTX, "-mtx", "nm", ffOPTWR },
+ { efRND, "-multidir", nullptr, ffOPTRDMULT },
+ { efXVG, "-awh", "awhinit", ffOPTRD },
+ { efDAT, "-membed", "membed", ffOPTRD },
+ { efTOP, "-mp", "membed", ffOPTRD },
+ { efNDX, "-mn", "membed", ffOPTRD },
+ { efXVG, "-if", "imdforces", ffOPTWR },
+ { efXVG, "-swap", "swapions", ffOPTWR } } };
- //! Print a warning if any force is larger than this (in kJ/mol nm).
- real pforce = -1;
+ //! Print a warning if any force is larger than this (in kJ/mol nm).
+ real pforce = -1;
- //! The value of the -append option
- bool appendOption = true;
+ //! The value of the -append option
+ bool appendOption = true;
- /*! \brief Output context for writing text files
- *
- * \todo Clarify initialization, ownership, and lifetime. */
- gmx_output_env_t *oenv = nullptr;
+ /*! \brief Output context for writing text files
+ *
+ * \todo Clarify initialization, ownership, and lifetime. */
+ gmx_output_env_t* oenv = nullptr;
- /*! \brief Command line options, defaults, docs and storage for them to fill. */
- /*! \{ */
- rvec realddxyz = {0, 0, 0};
- const char *ddrank_opt_choices[static_cast<int>(DdRankOrder::Count)+1] =
- { nullptr, "interleave", "pp_pme", "cartesian", nullptr };
- const char *dddlb_opt_choices[static_cast<int>(DlbOption::Count)+1] =
- { nullptr, "auto", "no", "yes", nullptr };
- const char *thread_aff_opt_choices[static_cast<int>(ThreadAffinity::Count) + 1] =
- { nullptr, "auto", "on", "off", nullptr };
- const char *nbpu_opt_choices[5] =
- { nullptr, "auto", "cpu", "gpu", nullptr };
- const char *pme_opt_choices[5] =
- { nullptr, "auto", "cpu", "gpu", nullptr };
- const char *pme_fft_opt_choices[5] =
- { nullptr, "auto", "cpu", "gpu", nullptr };
- const char *bonded_opt_choices[5] =
- { nullptr, "auto", "cpu", "gpu", nullptr };
- const char *update_opt_choices[5] =
- { nullptr, "auto", "cpu", "gpu", nullptr };
- const char *gpuIdsAvailable = "";
- const char *userGpuTaskAssignment = "";
+ /*! \brief Command line options, defaults, docs and storage for them to fill. */
+ /*! \{ */
+ rvec realddxyz = { 0, 0, 0 };
+ const char* ddrank_opt_choices[static_cast<int>(DdRankOrder::Count) + 1] = {
+ nullptr, "interleave", "pp_pme", "cartesian", nullptr
+ };
+ const char* dddlb_opt_choices[static_cast<int>(DlbOption::Count) + 1] = { nullptr, "auto", "no",
+ "yes", nullptr };
+ const char* thread_aff_opt_choices[static_cast<int>(ThreadAffinity::Count) + 1] = {
+ nullptr, "auto", "on", "off", nullptr
+ };
+ const char* nbpu_opt_choices[5] = { nullptr, "auto", "cpu", "gpu", nullptr };
+ const char* pme_opt_choices[5] = { nullptr, "auto", "cpu", "gpu", nullptr };
+ const char* pme_fft_opt_choices[5] = { nullptr, "auto", "cpu", "gpu", nullptr };
+ const char* bonded_opt_choices[5] = { nullptr, "auto", "cpu", "gpu", nullptr };
+ const char* update_opt_choices[5] = { nullptr, "auto", "cpu", "gpu", nullptr };
+ const char* gpuIdsAvailable = "";
+ const char* userGpuTaskAssignment = "";
- ImdOptions &imdOptions = mdrunOptions.imdOptions;
+ ImdOptions& imdOptions = mdrunOptions.imdOptions;
- t_pargs pa[48] = {
+ t_pargs pa[48] = {
- { "-dd", FALSE, etRVEC, {&realddxyz},
- "Domain decomposition grid, 0 is optimize" },
- { "-ddorder", FALSE, etENUM, {ddrank_opt_choices},
- "DD rank order" },
- { "-npme", FALSE, etINT, {&domdecOptions.numPmeRanks},
- "Number of separate ranks to be used for PME, -1 is guess" },
- { "-nt", FALSE, etINT, {&hw_opt.nthreads_tot},
- "Total number of threads to start (0 is guess)" },
- { "-ntmpi", FALSE, etINT, {&hw_opt.nthreads_tmpi},
- "Number of thread-MPI ranks to start (0 is guess)" },
- { "-ntomp", FALSE, etINT, {&hw_opt.nthreads_omp},
- "Number of OpenMP threads per MPI rank to start (0 is guess)" },
- { "-ntomp_pme", FALSE, etINT, {&hw_opt.nthreads_omp_pme},
- "Number of OpenMP threads per MPI rank to start (0 is -ntomp)" },
- { "-pin", FALSE, etENUM, {thread_aff_opt_choices},
- "Whether mdrun should try to set thread affinities" },
- { "-pinoffset", FALSE, etINT, {&hw_opt.core_pinning_offset},
- "The lowest logical core number to which mdrun should pin the first thread" },
- { "-pinstride", FALSE, etINT, {&hw_opt.core_pinning_stride},
- "Pinning distance in logical cores for threads, use 0 to minimize the number of threads per physical core" },
- { "-gpu_id", FALSE, etSTR, {&gpuIdsAvailable},
- "List of unique GPU device IDs available to use" },
- { "-gputasks", FALSE, etSTR, {&userGpuTaskAssignment},
- "List of GPU device IDs, mapping each PP task on each node to a device" },
- { "-ddcheck", FALSE, etBOOL, {&domdecOptions.checkBondedInteractions},
- "Check for all bonded interactions with DD" },
- { "-ddbondcomm", FALSE, etBOOL, {&domdecOptions.useBondedCommunication},
- "HIDDENUse special bonded atom communication when [TT]-rdd[tt] > cut-off" },
- { "-rdd", FALSE, etREAL, {&domdecOptions.minimumCommunicationRange},
- "The maximum distance for bonded interactions with DD (nm), 0 is determine from initial coordinates" },
- { "-rcon", FALSE, etREAL, {&domdecOptions.constraintCommunicationRange},
- "Maximum distance for P-LINCS (nm), 0 is estimate" },
- { "-dlb", FALSE, etENUM, {dddlb_opt_choices},
- "Dynamic load balancing (with DD)" },
- { "-dds", FALSE, etREAL, {&domdecOptions.dlbScaling},
- "Fraction in (0,1) by whose reciprocal the initial DD cell size will be increased in order to "
- "provide a margin in which dynamic load balancing can act while preserving the minimum cell size." },
- { "-ddcsx", FALSE, etSTR, {&domdecOptions.cellSizeX},
- "HIDDENA string containing a vector of the relative sizes in the x "
- "direction of the corresponding DD cells. Only effective with static "
- "load balancing." },
- { "-ddcsy", FALSE, etSTR, {&domdecOptions.cellSizeY},
- "HIDDENA string containing a vector of the relative sizes in the y "
- "direction of the corresponding DD cells. Only effective with static "
- "load balancing." },
- { "-ddcsz", FALSE, etSTR, {&domdecOptions.cellSizeZ},
- "HIDDENA string containing a vector of the relative sizes in the z "
- "direction of the corresponding DD cells. Only effective with static "
- "load balancing." },
- { "-nb", FALSE, etENUM, {nbpu_opt_choices},
- "Calculate non-bonded interactions on" },
- { "-nstlist", FALSE, etINT, {&nstlist_cmdline},
- "Set nstlist when using a Verlet buffer tolerance (0 is guess)" },
- { "-tunepme", FALSE, etBOOL, {&mdrunOptions.tunePme},
- "Optimize PME load between PP/PME ranks or GPU/CPU" },
- { "-pme", FALSE, etENUM, {pme_opt_choices},
- "Perform PME calculations on" },
- { "-pmefft", FALSE, etENUM, {pme_fft_opt_choices},
- "Perform PME FFT calculations on" },
- { "-bonded", FALSE, etENUM, {bonded_opt_choices},
- "Perform bonded calculations on" },
- { "-update", FALSE, etENUM, {update_opt_choices},
- "Perform update and constraints on"},
- { "-v", FALSE, etBOOL, {&mdrunOptions.verbose},
- "Be loud and noisy" },
- { "-pforce", FALSE, etREAL, {&pforce},
- "Print all forces larger than this (kJ/mol nm)" },
- { "-reprod", FALSE, etBOOL, {&mdrunOptions.reproducible},
- "Try to avoid optimizations that affect binary reproducibility" },
- { "-cpt", FALSE, etREAL, {&mdrunOptions.checkpointOptions.period},
- "Checkpoint interval (minutes)" },
- { "-cpnum", FALSE, etBOOL, {&mdrunOptions.checkpointOptions.keepAndNumberCheckpointFiles},
- "Keep and number checkpoint files" },
- { "-append", FALSE, etBOOL, {&appendOption},
- "Append to previous output files when continuing from checkpoint instead of adding the simulation part number to all file names" },
- { "-nsteps", FALSE, etINT64, {&mdrunOptions.numStepsCommandline},
- "Run this number of steps (-1 means infinite, -2 means use mdp option, smaller is invalid)" },
- { "-maxh", FALSE, etREAL, {&mdrunOptions.maximumHoursToRun},
- "Terminate after 0.99 times this time (hours)" },
- { "-replex", FALSE, etINT, {&replExParams.exchangeInterval},
- "Attempt replica exchange periodically with this period (steps)" },
- { "-nex", FALSE, etINT, {&replExParams.numExchanges},
- "Number of random exchanges to carry out each exchange interval (N^3 is one suggestion). -nex zero or not specified gives neighbor replica exchange." },
- { "-reseed", FALSE, etINT, {&replExParams.randomSeed},
- "Seed for replica exchange, -1 is generate a seed" },
- { "-imdport", FALSE, etINT, {&imdOptions.port},
- "HIDDENIMD listening port" },
- { "-imdwait", FALSE, etBOOL, {&imdOptions.wait},
- "HIDDENPause the simulation while no IMD client is connected" },
- { "-imdterm", FALSE, etBOOL, {&imdOptions.terminatable},
- "HIDDENAllow termination of the simulation from IMD client" },
- { "-imdpull", FALSE, etBOOL, {&imdOptions.pull},
- "HIDDENAllow pulling in the simulation from IMD client" },
- { "-rerunvsite", FALSE, etBOOL, {&mdrunOptions.rerunConstructVsites},
- "HIDDENRecalculate virtual site coordinates with [TT]-rerun[tt]" },
- { "-confout", FALSE, etBOOL, {&mdrunOptions.writeConfout},
- "HIDDENWrite the last configuration with [TT]-c[tt] and force checkpointing at the last step" },
- { "-stepout", FALSE, etINT, {&mdrunOptions.verboseStepPrintInterval},
- "HIDDENFrequency of writing the remaining wall clock time for the run" },
- { "-resetstep", FALSE, etINT, {&mdrunOptions.timingOptions.resetStep},
- "HIDDENReset cycle counters after these many time steps" },
- { "-resethway", FALSE, etBOOL, {&mdrunOptions.timingOptions.resetHalfway},
- "HIDDENReset the cycle counters after half the number of steps or halfway [TT]-maxh[tt]" }
- };
- /*! \} */
+ { "-dd", FALSE, etRVEC, { &realddxyz }, "Domain decomposition grid, 0 is optimize" },
+ { "-ddorder", FALSE, etENUM, { ddrank_opt_choices }, "DD rank order" },
+ { "-npme",
+ FALSE,
+ etINT,
+ { &domdecOptions.numPmeRanks },
+ "Number of separate ranks to be used for PME, -1 is guess" },
+ { "-nt",
+ FALSE,
+ etINT,
+ { &hw_opt.nthreads_tot },
+ "Total number of threads to start (0 is guess)" },
+ { "-ntmpi",
+ FALSE,
+ etINT,
+ { &hw_opt.nthreads_tmpi },
+ "Number of thread-MPI ranks to start (0 is guess)" },
+ { "-ntomp",
+ FALSE,
+ etINT,
+ { &hw_opt.nthreads_omp },
+ "Number of OpenMP threads per MPI rank to start (0 is guess)" },
+ { "-ntomp_pme",
+ FALSE,
+ etINT,
+ { &hw_opt.nthreads_omp_pme },
+ "Number of OpenMP threads per MPI rank to start (0 is -ntomp)" },
+ { "-pin",
+ FALSE,
+ etENUM,
+ { thread_aff_opt_choices },
+ "Whether mdrun should try to set thread affinities" },
+ { "-pinoffset",
+ FALSE,
+ etINT,
+ { &hw_opt.core_pinning_offset },
+ "The lowest logical core number to which mdrun should pin the first thread" },
+ { "-pinstride",
+ FALSE,
+ etINT,
+ { &hw_opt.core_pinning_stride },
+ "Pinning distance in logical cores for threads, use 0 to minimize the number of threads "
+ "per physical core" },
+ { "-gpu_id",
+ FALSE,
+ etSTR,
+ { &gpuIdsAvailable },
+ "List of unique GPU device IDs available to use" },
+ { "-gputasks",
+ FALSE,
+ etSTR,
+ { &userGpuTaskAssignment },
+ "List of GPU device IDs, mapping each PP task on each node to a device" },
+ { "-ddcheck",
+ FALSE,
+ etBOOL,
+ { &domdecOptions.checkBondedInteractions },
+ "Check for all bonded interactions with DD" },
+ { "-ddbondcomm",
+ FALSE,
+ etBOOL,
+ { &domdecOptions.useBondedCommunication },
+ "HIDDENUse special bonded atom communication when [TT]-rdd[tt] > cut-off" },
+ { "-rdd",
+ FALSE,
+ etREAL,
+ { &domdecOptions.minimumCommunicationRange },
+ "The maximum distance for bonded interactions with DD (nm), 0 is determine from initial "
+ "coordinates" },
+ { "-rcon",
+ FALSE,
+ etREAL,
+ { &domdecOptions.constraintCommunicationRange },
+ "Maximum distance for P-LINCS (nm), 0 is estimate" },
+ { "-dlb", FALSE, etENUM, { dddlb_opt_choices }, "Dynamic load balancing (with DD)" },
+ { "-dds",
+ FALSE,
+ etREAL,
+ { &domdecOptions.dlbScaling },
+ "Fraction in (0,1) by whose reciprocal the initial DD cell size will be increased in "
+ "order to "
+ "provide a margin in which dynamic load balancing can act while preserving the minimum "
+ "cell size." },
+ { "-ddcsx",
+ FALSE,
+ etSTR,
+ { &domdecOptions.cellSizeX },
+ "HIDDENA string containing a vector of the relative sizes in the x "
+ "direction of the corresponding DD cells. Only effective with static "
+ "load balancing." },
+ { "-ddcsy",
+ FALSE,
+ etSTR,
+ { &domdecOptions.cellSizeY },
+ "HIDDENA string containing a vector of the relative sizes in the y "
+ "direction of the corresponding DD cells. Only effective with static "
+ "load balancing." },
+ { "-ddcsz",
+ FALSE,
+ etSTR,
+ { &domdecOptions.cellSizeZ },
+ "HIDDENA string containing a vector of the relative sizes in the z "
+ "direction of the corresponding DD cells. Only effective with static "
+ "load balancing." },
+ { "-nb", FALSE, etENUM, { nbpu_opt_choices }, "Calculate non-bonded interactions on" },
+ { "-nstlist",
+ FALSE,
+ etINT,
+ { &nstlist_cmdline },
+ "Set nstlist when using a Verlet buffer tolerance (0 is guess)" },
+ { "-tunepme",
+ FALSE,
+ etBOOL,
+ { &mdrunOptions.tunePme },
+ "Optimize PME load between PP/PME ranks or GPU/CPU" },
+ { "-pme", FALSE, etENUM, { pme_opt_choices }, "Perform PME calculations on" },
+ { "-pmefft", FALSE, etENUM, { pme_fft_opt_choices }, "Perform PME FFT calculations on" },
+ { "-bonded", FALSE, etENUM, { bonded_opt_choices }, "Perform bonded calculations on" },
+ { "-update", FALSE, etENUM, { update_opt_choices }, "Perform update and constraints on" },
+ { "-v", FALSE, etBOOL, { &mdrunOptions.verbose }, "Be loud and noisy" },
+ { "-pforce", FALSE, etREAL, { &pforce }, "Print all forces larger than this (kJ/mol nm)" },
+ { "-reprod",
+ FALSE,
+ etBOOL,
+ { &mdrunOptions.reproducible },
+ "Try to avoid optimizations that affect binary reproducibility" },
+ { "-cpt",
+ FALSE,
+ etREAL,
+ { &mdrunOptions.checkpointOptions.period },
+ "Checkpoint interval (minutes)" },
+ { "-cpnum",
+ FALSE,
+ etBOOL,
+ { &mdrunOptions.checkpointOptions.keepAndNumberCheckpointFiles },
+ "Keep and number checkpoint files" },
+ { "-append",
+ FALSE,
+ etBOOL,
+ { &appendOption },
+ "Append to previous output files when continuing from checkpoint instead of adding the "
+ "simulation part number to all file names" },
+ { "-nsteps",
+ FALSE,
+ etINT64,
+ { &mdrunOptions.numStepsCommandline },
+ "Run this number of steps (-1 means infinite, -2 means use mdp option, smaller is "
+ "invalid)" },
+ { "-maxh",
+ FALSE,
+ etREAL,
+ { &mdrunOptions.maximumHoursToRun },
+ "Terminate after 0.99 times this time (hours)" },
+ { "-replex",
+ FALSE,
+ etINT,
+ { &replExParams.exchangeInterval },
+ "Attempt replica exchange periodically with this period (steps)" },
+ { "-nex",
+ FALSE,
+ etINT,
+ { &replExParams.numExchanges },
+ "Number of random exchanges to carry out each exchange interval (N^3 is one suggestion). "
+ " -nex zero or not specified gives neighbor replica exchange." },
+ { "-reseed",
+ FALSE,
+ etINT,
+ { &replExParams.randomSeed },
+ "Seed for replica exchange, -1 is generate a seed" },
+ { "-imdport", FALSE, etINT, { &imdOptions.port }, "HIDDENIMD listening port" },
+ { "-imdwait",
+ FALSE,
+ etBOOL,
+ { &imdOptions.wait },
+ "HIDDENPause the simulation while no IMD client is connected" },
+ { "-imdterm",
+ FALSE,
+ etBOOL,
+ { &imdOptions.terminatable },
+ "HIDDENAllow termination of the simulation from IMD client" },
+ { "-imdpull",
+ FALSE,
+ etBOOL,
+ { &imdOptions.pull },
+ "HIDDENAllow pulling in the simulation from IMD client" },
+ { "-rerunvsite",
+ FALSE,
+ etBOOL,
+ { &mdrunOptions.rerunConstructVsites },
+ "HIDDENRecalculate virtual site coordinates with [TT]-rerun[tt]" },
+ { "-confout",
+ FALSE,
+ etBOOL,
+ { &mdrunOptions.writeConfout },
+ "HIDDENWrite the last configuration with [TT]-c[tt] and force checkpointing at the last "
+ "step" },
+ { "-stepout",
+ FALSE,
+ etINT,
+ { &mdrunOptions.verboseStepPrintInterval },
+ "HIDDENFrequency of writing the remaining wall clock time for the run" },
+ { "-resetstep",
+ FALSE,
+ etINT,
+ { &mdrunOptions.timingOptions.resetStep },
+ "HIDDENReset cycle counters after these many time steps" },
+ { "-resethway",
+ FALSE,
+ etBOOL,
+ { &mdrunOptions.timingOptions.resetHalfway },
+ "HIDDENReset the cycle counters after half the number of steps or halfway "
+ "[TT]-maxh[tt]" }
+ };
+ /*! \} */
- //! Parses the command-line input and prepares to start mdrun.
- int updateFromCommandLine(int argc, char **argv, ArrayRef<const char *> desc);
+ //! Parses the command-line input and prepares to start mdrun.
+ int updateFromCommandLine(int argc, char** argv, ArrayRef<const char*> desc);
- ~LegacyMdrunOptions();
+ ~LegacyMdrunOptions();
};
} // end namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff