Command line tool: driver-float

Module	cltools
Description	Input
analyze trajectories with plumed (single precision version)	command line args

Details

A tool that does the same as driver, but using single precision reals.

We recommend always using driver to postprocess your trajectories. However, if you want to test what PLUMED does when linked from a single precision code you can use this version of driver. The documentation for this command line tool is identical to that for driver.

Examples

plumed driver-floatanalyze trajectories with plumed (single precision version) This action has hidden defaults. More details --plumed specify the name of the plumed input file plumed.dat --ixyzthe trajectory in xyz format trajectory.xyz

The driver-float action with label plumed calculates somethingplumed driver-floatanalyze trajectories with plumed (single precision version) This action uses the defaults shown here. More details --plumed specify the name of the plumed input file plumed.dat --ixyzthe trajectory in xyz format trajectory.xyz
 --timestep the timestep that was used in the calculation that produced this trajectory in picoseconds 1.0 --trajectory-stride the frequency with which frames were output to this trajectory during the simulation (0 means that the number of the step is read from the trajectory file, currently working only for xtc/trr files read with --ixtc/--trr) 1 --multi set number of replicas for multi environment (needs MPI) 0 --dump-forces-fmt the format to use to dump the forces %%f 

plumed driver-floatanalyze trajectories with plumed (single precision version) This action has hidden defaults. More details --plumed specify the name of the plumed input file plumed.dat --ixyzthe trajectory in xyz format trajectory.xyz

The driver-float action with label plumed calculates somethingplumed driver-floatanalyze trajectories with plumed (single precision version) This action uses the defaults shown here. More details --plumed specify the name of the plumed input file plumed.dat --ixyzthe trajectory in xyz format trajectory.xyz
 --timestep the timestep that was used in the calculation that produced this trajectory in picoseconds 1.0 --trajectory-stride the frequency with which frames were output to this trajectory during the simulation (0 means that the number of the step is read from the trajectory file, currently working only for xtc/trr files read with --ixtc/--trr) 1 --multi set number of replicas for multi environment (needs MPI) 0 --dump-forces-fmt the format to use to dump the forces %%f 

For more examples see the documentation for driver.

Syntax

The following table describes the command line options that are available for this tool

Keyword	Description
--help/-h	print this help
--help-debug	print special options that can be used to create regtests
--plumed	specify the name of the plumed input file
--timestep	the timestep that was used in the calculation that produced this trajectory in picoseconds
--trajectory-stride	the frequency with which frames were output to this trajectory during the simulation (0 means that the number of the step is read from the trajectory file, currently working only for xtc/trr files read with --ixtc/--trr)
--multi	set number of replicas for multi environment (needs MPI)
--noatoms	don't read in a trajectory
--parse-only	read the plumed input file and stop
--restart	makes driver behave as if restarting
--ixyz	the trajectory in xyz format
--igro	the trajectory in gro format
--idlp4	the trajectory in DL_POLY_4 format
--ixtc	the trajectory in xtc format (xdrfile implementation)
--itrr	the trajectory in trr format (xdrfile implementation)
--mf_dcd	molfile: the trajectory in dcd format
--mf_crd	molfile: the trajectory in crd format
--mf_crdbox	molfile: the trajectory in crdbox format
--mf_gro	molfile: the trajectory in gro format
--mf_g96	molfile: the trajectory in g96 format
--mf_trr	molfile: the trajectory in trr format
--mf_trj	molfile: the trajectory in trj format
--mf_xtc	molfile: the trajectory in xtc format
--mf_pdb	molfile: the trajectory in pdb format
--shortcut-ofile	the name of the file to output info on the way shortcuts have been expanded
--valuedict-ofile	output a dictionary giving information about each value in the input file
--length-units	units for length, either as a string or a number
--mass-units	units for mass in pdb and mc file, either as a string or a number
--charge-units	units for charge in pdb and mc file, either as a string or a number
--kt	set kT it will not be necessary to specify temperature in input file
--dump-forces	dump the forces on a file
--dump-forces-fmt	the format to use to dump the forces
--dump-full-virial	with --dump-forces, it dumps the 9 components of the virial
--pdb	provides a pdb with masses and charges
--mc	provides a file with masses and charges as produced with DUMPMASSCHARGE
--box	comma-separated box dimensions (3 for orthorhombic, 9 for generic)
--natoms	provides number of atoms - only used if file format does not contain number of atoms
--initial-step	provides a number for the initial step, default is 0
--debug-forces	output a file containing the forces due to the bias evaluated using numerical derivatives and using the analytical derivatives implemented in plumed
--debug-float	[yes/no] turns on the single precision version (to check float interface)
--debug-dd	[yes/no] use a fake domain decomposition
--debug-pd	[yes/no] use a fake particle decomposition
--debug-grex	use a fake gromacs-like replica exchange, specify exchange stride
--debug-grex-log	log file for debug=grex