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Gao, Xiang's avatar
Add 3D structures downloaded from NIST to unit test set (#146)  
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# InputFile for Force Prediction Network
sflparamsfile: 'rHCNO-5.2R_16-3.5A_a4-8.params'
ntwkStoreDir: 'networks/'
atomEnergyFile: 'sae_linfit.dat'
Gao, Xiang's avatar
reduce time on neurochem trainer on CI (#208)  
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nmax: 10 # Maximum number of iterations (0 = inf)
Gao, Xiang's avatar
Add 3D structures downloaded from NIST to unit test set (#146)  
Gao, Xiang committed
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tolr: 1 # Tolerance - early stopping
emult: 0.1 # Multiplier by eta after tol switch
eta: 0.001 # Eta -- Learning rate
tcrit: 1.0E-5 # Eta termination criterion
tmax: 0 # Maximum time (0 = inf)
tbtchsz: 2560
vbtchsz: 2560
gpuid: 0
ntwshr: 0
nkde: 2
energy: 1
force: 0
fmult: 0.0
pbc: 0
cmult: 0.001
runtype: 'ANNP_CREATE_HDNN_AND_TRAIN' # Create and train a HDN network

network_setup:
  inputsize: 384
  atom_net:
    H:
      - nodes: 160
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.0001
      - nodes: 128
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.00001
      - nodes: 96
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.000001
      - nodes: 1
        activation: 6
        type: 0
    C:
      - nodes: 144
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.0001
      - nodes: 112
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.00001
      - nodes: 96
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.000001
      - nodes: 1
        activation: 6
        type: 0
    N:
      - nodes: 128
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.0001
      - nodes: 112
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.00001
      - nodes: 96
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.000001
      - nodes: 1
        activation: 6
        type: 0
    O:
      - nodes: 128
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.0001
      - nodes: 112
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.00001
      - nodes: 96
        activation: 9
        type: 0
        # l2norm: 1
        # l2valu: 0.000001
      - nodes: 1
        activation: 6
        type: 0

adptlrn: 'OFF' # Adaptive learning (OFF,RMSPROP)
decrate: 0.9 # Decay rate of RMSPROP
moment: 'ADAM' #  Turn on momentum or nesterov momentum (OFF,CNSTTEMP,TMANNEAL,REGULAR,NESTEROV)
mu: 0.99 # Mu factor for momentum