The behavior of AMS can be modified through a number of environment variables.
- Sets the name of a job. This name is used to determine the name of the
results folder AMS creates, which is
ams.resultsif this environment variable is not set.
- If this environment variable is set, instead of creating a new results
folder, AMS will use the set directory as the results folder. Not that the
directory set here will not be created by AMS and therefore has to exist
before starting AMS. Note that this environment variable can be used to
prevent AMS from creating result folders, by setting
AMS_RESULTSDIR=.. This reproduces the pre-AMS behavior of putting all result files into the directory from which a job is started.
- If this environment variable is set, AMS will redirect what is normally
printed on standard output to a file (
ams.out) in the results directory. Instead the contents of the log file (
ams.log) will be printed to standard output while a job is running, allowing users to easily monitor the jobs progress. Note that the log file will still be created normally as if this environment variable was not set. This environment variable is just a convenience feature for users that would always redirect their output into a file and then use
tail -fon the log file to monitor the running calculation.
Extended XYZ file format¶
.xyz file format is a simple text based format for molecular geometries.
.xyz files have the number of atoms in the first line, followed by a comment
line, followed by one line per atom, specifying the element as well as the x, y,
and z coordinates of this atom.
However, the standard
.xyz file format does not include lattice vectors. AMS
therefore uses an extended
.xyz file format which is also suitable for
periodic systems. In this extended format the lattice vectors are specified at
the end of the
.xyz file via the keys
1D periodic systems (chains) only
VEC1 is needed. For 2D periodic systems
VEC2 are needed. An example extended
graphene looks like this:
2 C 0.0 0.0 0.0 C 1.23 0.71014 0.0 VEC1 2.46 0.0 0.0 VEC2 1.23 2.13042 0.0
Note that the extended
.xyz format is also understood by the AMS GUI for
importing and exporting geometries from/to
Print Timers [None | Normal | Detail | TooMuchDetail] End
Type: Block Description: This block controls the printing of additional information to stdout.
Type: Multiple Choice Default value: None Options: [None, Normal, Detail, TooMuchDetail] Description: Printing timing details to see how much time is spend in which part of the code.
EngineDebugging CheckInAndOutput [True | False] ForceContinousPES [True | False] IgnoreGradientsRequest [True | False] IgnorePreviousResults [True | False] IgnoreStressTensorRequest [True | False] NeverQuiet [True | False] RandomFailureChance float RandomNoiseInEnergy float RandomNoiseInGradients float End
Type: Block Description: This block contains some options useful for debugging the computational engines.
Type: Bool Default value: False Description: Enables some additional checks on the input and output of and engine, e.g. for NaN values.
Type: Bool Default value: False Description: If this option is set, the engine will always run in continuous PES mode. For many engines this disables the use of symmetry, as this one always leads to a discontinuous PES around the symmetric points: Basically there is jump in the PES at the point where the symmetry detection starts classifying the system as symmetric. Normally the continuous PES mode of the engine (often disabling the symmetry) is only used when doing numerical derivatives, but this flag forces the engine to continuously run in this mode.
Type: Bool Default value: False Description: If this option is set, the engine will not do analytical gradients if asked for it, so that gradients will have to be evaluated numerically by AMS.
Type: Bool Default value: False Description: If this option is set, the engine will not receive information from previous calculations. Typically this information is used to restart the self consistent procedure of the engine.
Type: Bool Default value: False Description: If this option is set, the engine will not calculate an analytical stress tensor if asked for it, so that the stress tensor will have to be evaluated numerically by AMS.
Type: Bool Default value: False Description: Makes the engine ignore the request to work quietly.
Type: Float Default value: 0.0 Description: Makes the engine randomly report failures, even though the results are actually fine. Useful for testing error handling on the application level.
Type: Float Default value: 0.0 Unit: Hartree Description: Adds a random noise to the energy returned by the engine. The random contribution is drawn from [-r,r] where r is the value of this keyword.
Type: Float Default value: 0.0 Unit: Hartree/Angstrom Description: Adds a random noise to the gradients returned by the engine. A random number in the range [-r,r] (where r is the value of this keyword) is drawn and added separately to each component of the gradient.