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
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.LOADLoads a library, possibly defining new actions. More detailsFILE=../codes/StructureFactor_descriptor.test.cpp #RESTARTfile to be loadedGROUPDefine 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 detailsATOMS=1-324:3the numerical indexes for the set of atoms in the groupLABEL=Ca label for the action so that its output can be referenced in the input to other actionsGROUPDefine 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 detailsATOMS=2-324:3,3-324:3the numerical indexes for the set of atoms in the groupLABEL=Oa label for the action so that its output can be referenced in the input to other actions
so:STRUCTURE_FACTOR_DESCRIPTOR_TESTACTIVE_SHELLS=27,45,54,117,126,144 ATOMS=OThis action is not part of PLUMED and was included by using a LOAD command More details
auto1:PYTORCH_MODELMODEL=co2_333_sfO_tc1.ptLoad a PyTorch model compiled with TorchScript. More detailsARG=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:the input for this action is the scalar output from one or more other actionsMATHEVALAn alias to the ef CUSTOM function. More detailsARG=auto1.node-0the input to this functionFUNC=x+x^3the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionOPES_METAD...On-the-fly probability enhanced sampling with metadynamics-like target distribution. More detailsLABEL=opesa label for the action so that its output can be referenced in the input to other actionsARG=NNcube1the input for this action is the scalar output from one or more other actionsPACE=500the frequency for kernel depositionBARRIER=200the free energy barrier to be overcomeFILE=Kernels.dataa file in which the list of all deposited kernels is storedSTATE_RFILE=compressed_KernelsR.dataread from this file the compressed kernels and all the info needed to RESTART the simulationSTATE_WFILE=compressed_KernelsW.datawrite to this file the compressed kernels and all the info needed to RESTART the simulationSTATE_WSTRIDE=10000number of MD steps between writing the STATE_WFILENLIST...use neighbor list for kernels summation, faster but experimental
uwall:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=NNcube1the arguments on which the bias is actingAT=2.9the positions of the wallKAPPA=10000 lwall:the force constant for the wallLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=NNcube1the arguments on which the bias is actingAT=-2.9the positions of the wallKAPPA=10000the force constant for the wallFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=500the frequency with which all the open files should be flushedPrint quantities to a file. More detailsFMT=%gthe format that should be used to output real numbersSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVAR-compsthe name of the file on which to output these quantitiesARG=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_0the input for this action is the scalar output from one or more other actionsPrint quantities to a file. More detailsFMT=%gthe format that should be used to output real numbersSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesARG=NNcube1,opes.*,uwall.*,lwallthe input for this action is the scalar output from one or more other actions