inputtrain.ipt

!InputFile for Force Prediction Network
sflparamsfile=rHCNO-5.2R_16-3.5A_a4-8.params
ntwkStoreDir=networks/
atomEnergyFile=sae_linfit.dat
nmax=10! Maximum number of iterations (0 = inf)
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 $
    layer [
          nodes=160;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.0001;
    ]
    layer [
          nodes=128;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.00001;
    ]
    layer [
          nodes=96;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.000001;
    ]
    layer [
          nodes=1;
          activation=6;
          type=0;
    ]
    $
  atom_net C $
    layer [
          nodes=144;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.0001;
    ]
    layer [
          nodes=112;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.00001;
    ]
    layer [
          nodes=96;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.000001;
    ]
    layer [
          nodes=1;
          activation=6;
          type=0;
    ]
    $
  atom_net N $
    layer [
          nodes=128;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.0001;
    ]
    layer [
          nodes=112;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.00001;
    ]
    layer [
          nodes=96;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.000001;
    ]
    layer [
          nodes=1;
          activation=6;
          type=0;
    ]
    $
  atom_net O $
    layer [
          nodes=128;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.0001;
    ]
    layer [
          nodes=112;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.00001;
    ]
    layer [
          nodes=96;
          activation=9;
          type=0;
          l2norm=1;
          l2valu=0.000001;
    ]
    layer [
          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