driver-float

This is part of the cltools module

Equivalent to driver, but using single precision reals.

The purpose of this tool is just to test what PLUMED does when linked from a single precision code. The documentation is identical to that for driver

Examples

plumed driver-float --plumed plumed.dat --ixyz trajectory.xyz

See also examples in driver

Glossary of keywords and components

The input trajectory is specified using one of the following

--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

The following must be present

--plumed	( default=plumed.dat ) specify the name of the plumed input file
--timestep	( default=1.0 ) the timestep that was used in the calculation that produced this trajectory in picoseconds
--trajectory-stride	( default=1 ) 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	( default=0 ) set number of replicas for multi environment (needs MPI)

The following options are available

--help/-h	( default=off ) print this help
--help-debug	( default=off ) print special options that can be used to create regtests
--noatoms	( default=off ) don't read in a trajectory. Just use colvar files as specified in plumed.dat
--parse-only	( default=off ) read the plumed input file and stop
--restart	( default=off ) makes driver behave as if restarting
--dump-full-virial	( default=off ) with –dump-forces, it dumps the 9 components of the virial
--shortcut-ofile	the name of the file to output info on the way shortcuts have been expanded. If there are no shortcuts in your input file nothing is output
--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 \(k_B T\), it will not be necessary to specify temperature in input file
--dump-forces	dump the forces on a file
--dump-forces-fmt	( default=%f ) the format to use to dump the forces
--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