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39 * \brief This file declares helper functionality for legacy option handling for mdrun
41 * \author Berk Hess <hess@kth.se>
42 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
43 * \author Erik Lindahl <erik@kth.se>
44 * \author Mark Abraham <mark.j.abraham@gmail.com>
46 * \ingroup module_mdrun
50 #include "legacymdrunoptions.h"
54 #include "gromacs/math/functions.h"
55 #include "gromacs/utility/arraysize.h"
56 #include "gromacs/utility/fatalerror.h"
61 /*! \brief Return whether the command-line parameter that
62 * will trigger a multi-simulation is set */
63 static bool is_multisim_option_set(int argc, const char* const argv[])
65 for (int i = 0; i < argc; ++i)
67 if (strcmp(argv[i], "-multidir") == 0)
75 int LegacyMdrunOptions::updateFromCommandLine(int argc, char** argv, ArrayRef<const char*> desc)
77 unsigned long PCA_Flags = PCA_CAN_SET_DEFFNM;
78 // With -multidir, the working directory still needs to be
79 // changed, so we can't check for the existence of files during
80 // parsing. It isn't useful to do any completion based on file
81 // system contents, either.
82 if (is_multisim_option_set(argc, argv))
84 PCA_Flags |= PCA_DISABLE_INPUT_FILE_CHECKING;
87 if (!parse_common_args(&argc, argv, PCA_Flags, ssize(filenames), filenames.data(), asize(pa),
88 pa, ssize(desc), desc.data(), 0, nullptr, &oenv))
93 // Handle the options that permits the user to either declare
94 // which compatible GPUs are availble for use, or to select a GPU
95 // task assignment. Either could be in an environment variable (so
96 // that there is a way to customize it, when using MPI in
97 // heterogeneous contexts).
99 // TODO Argument parsing can't handle std::string. We should
100 // fix that by changing the parsing, once more of the roles of
101 // handling, validating and implementing defaults for user
102 // command-line options have been seperated.
103 hw_opt.gpuIdsAvailable = gpuIdsAvailable;
104 hw_opt.userGpuTaskAssignment = userGpuTaskAssignment;
106 const char* env = getenv("GMX_GPU_ID");
109 if (!hw_opt.gpuIdsAvailable.empty())
111 gmx_fatal(FARGS, "GMX_GPU_ID and -gpu_id can not be used at the same time");
113 hw_opt.gpuIdsAvailable = env;
116 env = getenv("GMX_GPUTASKS");
119 if (!hw_opt.userGpuTaskAssignment.empty())
121 gmx_fatal(FARGS, "GMX_GPUTASKS and -gputasks can not be used at the same time");
123 hw_opt.userGpuTaskAssignment = env;
126 if (!hw_opt.gpuIdsAvailable.empty() && !hw_opt.userGpuTaskAssignment.empty())
128 gmx_fatal(FARGS, "-gpu_id and -gputasks cannot be used at the same time");
132 hw_opt.threadAffinity = static_cast<ThreadAffinity>(nenum(thread_aff_opt_choices));
134 if (!opt2parg_bSet("-append", asize(pa), pa))
136 mdrunOptions.appendingBehavior = AppendingBehavior::Auto;
140 if (opt2parg_bool("-append", asize(pa), pa))
142 mdrunOptions.appendingBehavior = AppendingBehavior::Appending;
146 mdrunOptions.appendingBehavior = AppendingBehavior::NoAppending;
150 mdrunOptions.rerun = opt2bSet("-rerun", ssize(filenames), filenames.data());
151 mdrunOptions.ntompOptionIsSet = opt2parg_bSet("-ntomp", asize(pa), pa);
153 domdecOptions.rankOrder = static_cast<DdRankOrder>(nenum(ddrank_opt_choices));
154 domdecOptions.dlbOption = static_cast<DlbOption>(nenum(dddlb_opt_choices));
155 domdecOptions.numCells[XX] = roundToInt(realddxyz[XX]);
156 domdecOptions.numCells[YY] = roundToInt(realddxyz[YY]);
157 domdecOptions.numCells[ZZ] = roundToInt(realddxyz[ZZ]);
162 LegacyMdrunOptions::~LegacyMdrunOptions()
164 output_env_done(oenv);