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CoMD
A Mini-app for Co-Design of Classical Molecular Dynamics.
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CoMD
A Mini-app for Co-Design of Classical Molecular Dynamics.
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A structure to hold the value of every run-time parameter that can be read from the command line. More...
#include <mycommand.h>
Data Fields | |
| char | potDir [1024] |
| the directory where EAM potentials reside More... | |
| char | potName [1024] |
| the name of the potential More... | |
| char | potType [1024] |
| the type of the potential (funcfl or setfl) More... | |
| int | doeam |
| a flag to determine whether we're running EAM potentials More... | |
| int | nx |
| number of unit cells in x More... | |
| int | ny |
| number of unit cells in y More... | |
| int | nz |
| number of unit cells in z More... | |
| int | xproc |
| number of processors in x direction More... | |
| int | yproc |
| number of processors in y direction More... | |
| int | zproc |
| number of processors in z direction More... | |
| int | nSteps |
| number of time steps to run More... | |
| int | printRate |
| number of steps between output More... | |
| double | dt |
| time step (in femtoseconds) More... | |
| double | lat |
| lattice constant (in Angstroms) More... | |
| double | temperature |
| simulation initial temperature (in Kelvin) More... | |
| double | initialDelta |
| magnitude of initial displacement from lattice (in Angstroms) More... | |
A structure to hold the value of every run-time parameter that can be read from the command line.
Definition at line 11 of file mycommand.h.
| int CommandSt::doeam |
a flag to determine whether we're running EAM potentials
Definition at line 16 of file mycommand.h.
| double CommandSt::dt |
time step (in femtoseconds)
Definition at line 25 of file mycommand.h.
| double CommandSt::initialDelta |
magnitude of initial displacement from lattice (in Angstroms)
Definition at line 28 of file mycommand.h.
| double CommandSt::lat |
lattice constant (in Angstroms)
Definition at line 26 of file mycommand.h.
| int CommandSt::nSteps |
number of time steps to run
Definition at line 23 of file mycommand.h.
| int CommandSt::nx |
number of unit cells in x
Definition at line 17 of file mycommand.h.
| int CommandSt::ny |
number of unit cells in y
Definition at line 18 of file mycommand.h.
| int CommandSt::nz |
number of unit cells in z
Definition at line 19 of file mycommand.h.
| char CommandSt::potDir[1024] |
the directory where EAM potentials reside
Definition at line 13 of file mycommand.h.
| char CommandSt::potName[1024] |
the name of the potential
Definition at line 14 of file mycommand.h.
| char CommandSt::potType[1024] |
the type of the potential (funcfl or setfl)
Definition at line 15 of file mycommand.h.
| int CommandSt::printRate |
number of steps between output
Definition at line 24 of file mycommand.h.
| double CommandSt::temperature |
simulation initial temperature (in Kelvin)
Definition at line 27 of file mycommand.h.
| int CommandSt::xproc |
number of processors in x direction
Definition at line 20 of file mycommand.h.
| int CommandSt::yproc |
number of processors in y direction
Definition at line 21 of file mycommand.h.
| int CommandSt::zproc |
number of processors in z direction
Definition at line 22 of file mycommand.h.
1.8.3.1