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eonc::potential_options_t Struct Reference

#include <ParametersOptions.h>

Public Attributes

PotType potential {PotType::LJ}
double MPIPollPeriod {0.25}
bool LAMMPSLogging {false}
int LAMMPSThreads {0}
bool EMTRasmussen {false}
bool LogPotential {false}
bool thread_safe {true}
 When false, NEB/dimer/process_search never share one Potential across threads, even if the backend reports isThreadSafe().
std::string extPotPath {"./ext_pot"}
std::string potentialsPath
int MPIPotentialRank {-1}
std::uintptr_t MPIClientComm {0}
 Opaque MPI_Comm bits. Read/write with ParametersMpi.h in MPI TUs.

Detailed Description

Definition at line 50 of file ParametersOptions.h.

Member Data Documentation

◆ EMTRasmussen

bool eonc::potential_options_t::EMTRasmussen {false}

Definition at line 55 of file ParametersOptions.h.

55{false};

◆ extPotPath

std::string eonc::potential_options_t::extPotPath {"./ext_pot"}

Definition at line 60 of file ParametersOptions.h.

60{"./ext_pot"};

◆ LAMMPSLogging

bool eonc::potential_options_t::LAMMPSLogging {false}

Definition at line 53 of file ParametersOptions.h.

53{false};

◆ LAMMPSThreads

int eonc::potential_options_t::LAMMPSThreads {0}

Definition at line 54 of file ParametersOptions.h.

54{0};

◆ LogPotential

bool eonc::potential_options_t::LogPotential {false}

Definition at line 56 of file ParametersOptions.h.

56{false};

◆ MPIClientComm

std::uintptr_t eonc::potential_options_t::MPIClientComm {0}

Opaque MPI_Comm bits. Read/write with ParametersMpi.h in MPI TUs.

Definition at line 65 of file ParametersOptions.h.

65{0};

◆ MPIPollPeriod

double eonc::potential_options_t::MPIPollPeriod {0.25}

Definition at line 52 of file ParametersOptions.h.

52{0.25};

◆ MPIPotentialRank

int eonc::potential_options_t::MPIPotentialRank {-1}

Definition at line 63 of file ParametersOptions.h.

63{-1};

◆ potential

PotType eonc::potential_options_t::potential {PotType::LJ}

Definition at line 51 of file ParametersOptions.h.

51{PotType::LJ};

◆ potentialsPath

std::string eonc::potential_options_t::potentialsPath
Initial value:
{
""}

Definition at line 61 of file ParametersOptions.h.

61 {
62 ""}; // colon-separated dirs for Fortran potential .so files

◆ thread_safe

bool eonc::potential_options_t::thread_safe {true}

When false, NEB/dimer/process_search never share one Potential across threads, even if the backend reports isThreadSafe().

Definition at line 59 of file ParametersOptions.h.

59{true};
The documentation for this struct was generated from the following file: