Project ID: plumID:21.005
Source: CO2/plumed.dat
Originally used with PLUMED version: 2.7-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
tested on master
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.
LOAD
Loads a library, possibly defining new actions. More details
FILE
file to be loaded
=../codes/StructureFactor_descriptor.test.cpp #RESTART
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
ATOMS
the numerical indexes for the set of atoms in the group
=1-324:3
LABEL
a label for the action so that its output can be referenced in the input to other actions
=C
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
ATOMS
the numerical indexes for the set of atoms in the group
=2-324:3,3-324:3
LABEL
a label for the action so that its output can be referenced in the input to other actions
=O
so:
STRUCTURE_FACTOR_DESCRIPTOR_TEST
This action is not part of PLUMED and was included by using a LOAD command More details
ACTIVE_SHELLS=27,45,54,117,126,144 ATOMS=O
auto1:
PYTORCH_MODEL
Load a PyTorch model compiled with TorchScript. More details
MODEL=co2_333_sfO_tc1.pt
ARG
the input for this action is the scalar output from one or more other actions
=so.Sk3_-3_-3,so.Sk3_-3_3,so.Sk3_3_-3,so.Sk3_3_3,so.Sk0_3_-6,so.Sk0_3_6,so.Sk0_6_-3,so.Sk0_6_3,so.Sk3_-6_0,so.Sk3_0_-6,so.Sk3_0_6,so.Sk3_6_0,so.Sk6_-3_0,so.Sk6_0_-3,so.Sk6_0_3,so.Sk6_3_0,so.Sk3_-6_-3,so.Sk3_-6_3,so.Sk3_-3_-6,so.Sk3_-3_6,so.Sk3_3_-6,so.Sk3_3_6,so.Sk3_6_-3,so.Sk3_6_3,so.Sk6_-3_-3,so.Sk6_-3_3,so.Sk6_3_-3,so.Sk6_3_3,so.Sk0_6_-9,so.Sk0_6_9,so.Sk0_9_-6,so.Sk0_9_6,so.Sk6_-9_0,so.Sk6_0_-9,so.Sk6_0_9,so.Sk6_9_0,so.Sk9_-6_0,so.Sk9_0_-6,so.Sk9_0_6,so.Sk9_6_0,so.Sk3_-9_-6,so.Sk3_-9_6,so.Sk3_-6_-9,so.Sk3_-6_9,so.Sk3_6_-9,so.Sk3_6_9,so.Sk3_9_-6,so.Sk3_9_6,so.Sk6_-9_-3,so.Sk6_-9_3,so.Sk6_-3_-9,so.Sk6_-3_9,so.Sk6_3_-9,so.Sk6_3_9,so.Sk6_9_-3,so.Sk6_9_3,so.Sk9_-6_-3,so.Sk9_-6_3,so.Sk9_-3_-6,so.Sk9_-3_6,so.Sk9_3_-6,so.Sk9_3_6,so.Sk9_6_-3,so.Sk9_6_3,so.Sk0_0_12,so.Sk0_12_0,so.Sk12_0_0 NNcube1:
MATHEVAL
An alias to the ef CUSTOM function. More details
ARG
the input to this function
=auto1.node-0
FUNC
the function you wish to evaluate
=x+x^3
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
OPES_METAD
On-the-fly probability enhanced sampling with metadynamics-like target distribution. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=opes
ARG
the input for this action is the scalar output from one or more other actions
=NNcube1
PACE
the frequency for kernel deposition
=500
BARRIER
the free energy barrier to be overcome
=200
FILE
a file in which the list of all deposited kernels is stored
=Kernels.data
STATE_RFILE
read from this file the compressed kernels and all the info needed to RESTART the simulation
=compressed_KernelsR.data
STATE_WFILE
write to this file the compressed kernels and all the info needed to RESTART the simulation
=compressed_KernelsW.data
STATE_WSTRIDE
number of MD steps between writing the STATE_WFILE
=10000
NLIST
use neighbor list for kernels summation, faster but experimental
...
uwall:
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=NNcube1
AT
the positions of the wall
=2.9
KAPPA
the force constant for the wall
=10000 lwall:
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=NNcube1
AT
the positions of the wall
=-2.9
KAPPA
the force constant for the wall
=10000
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
STRIDE
the frequency with which all the open files should be flushed
=500
PRINT
Print quantities to a file. More details
FMT
the format that should be used to output real numbers
=%g
STRIDE
the frequency with which the quantities of interest should be output
=500
FILE
the name of the file on which to output these quantities
=COLVAR-comps
ARG
the input for this action is the scalar output from one or more other actions
=so.Sk3_-3_-3,so.Sk3_-3_3,so.Sk3_3_-3,so.Sk3_3_3,so.Sk0_3_-6,so.Sk0_3_6,so.Sk0_6_-3,so.Sk0_6_3,so.Sk3_-6_0,so.Sk3_0_-6,so.Sk3_0_6,so.Sk3_6_0,so.Sk6_-3_0,so.Sk6_0_-3,so.Sk6_0_3,so.Sk6_3_0,so.Sk3_-6_-3,so.Sk3_-6_3,so.Sk3_-3_-6,so.Sk3_-3_6,so.Sk3_3_-6,so.Sk3_3_6,so.Sk3_6_-3,so.Sk3_6_3,so.Sk6_-3_-3,so.Sk6_-3_3,so.Sk6_3_-3,so.Sk6_3_3,so.Sk0_6_-9,so.Sk0_6_9,so.Sk0_9_-6,so.Sk0_9_6,so.Sk6_-9_0,so.Sk6_0_-9,so.Sk6_0_9,so.Sk6_9_0,so.Sk9_-6_0,so.Sk9_0_-6,so.Sk9_0_6,so.Sk9_6_0,so.Sk3_-9_-6,so.Sk3_-9_6,so.Sk3_-6_-9,so.Sk3_-6_9,so.Sk3_6_-9,so.Sk3_6_9,so.Sk3_9_-6,so.Sk3_9_6,so.Sk6_-9_-3,so.Sk6_-9_3,so.Sk6_-3_-9,so.Sk6_-3_9,so.Sk6_3_-9,so.Sk6_3_9,so.Sk6_9_-3,so.Sk6_9_3,so.Sk9_-6_-3,so.Sk9_-6_3,so.Sk9_-3_-6,so.Sk9_-3_6,so.Sk9_3_-6,so.Sk9_3_6,so.Sk9_6_-3,so.Sk9_6_3,so.Sk0_0_12,so.Sk0_12_0,so.Sk12_0_0
PRINT
Print quantities to a file. More details
FMT
the format that should be used to output real numbers
=%g
STRIDE
the frequency with which the quantities of interest should be output
=500
FILE
the name of the file on which to output these quantities
=COLVAR
ARG
the input for this action is the scalar output from one or more other actions
=NNcube1,opes.*,uwall.*,lwall