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 onv2.10
tested onmaster
tested on master
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=../codes/StructureFactor_descriptor.test.cpp
#RESTART

GROUPDefine 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 ATOMSthe numerical indexes for the set of atoms in the group=1-324:3 LABELa label for the action so that its output can be referenced in the input to other actions=C
GROUPDefine 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 ATOMSthe numerical indexes for the set of atoms in the group=2-324:3,3-324:3 LABELa label for the action so that its output can be referenced in the input to other actions=O

so: STRUCTURE_FACTOR_DESCRIPTOR_TESTThis 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_MODELLoad a PyTorch model compiled with TorchScript. More details MODEL=co2_333_sfO_tc1.pt ARGthe labels of the values from which the function is calculated=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: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=auto1.node-0 FUNCthe function you wish to evaluate=x+x^3 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. More details ...
  LABELa label for the action so that its output can be referenced in the input to other actions=opes
  ARGthe labels of the scalars on which the bias will act=NNcube1
  PACEthe frequency for kernel deposition=500
  BARRIERthe free energy barrier to be overcome=200
  FILE a file in which the list of all deposited kernels is stored=Kernels.data
  STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed_KernelsR.data
  STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed_KernelsW.data
  STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=10000 
  NLIST use neighbor list for kernels summation, faster but experimental
...


uwall: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=NNcube1 ATthe positions of the wall=2.9 KAPPAthe force constant for the wall=10000
lwall: LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=NNcube1 ATthe positions of the wall=-2.9 KAPPAthe force constant for the wall=10000

FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=500
PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=COLVAR-comps ARGthe labels of the values that you would like to print to the file=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
PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=NNcube1,opes.*,uwall.*,lwall.*