torchani 0.1

2359a387 · Xiang Gao · Gao, Xiang · 2359a387 · 2359a387 · 2359a387
Commit 2359a387 authored Apr 01, 2018 by Xiang Gao Committed by Gao, Xiang Jul 20, 2018
20 changed files
--- a/torchani/resources/ani-1x_dft_x8ens/train3/cost.dat
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/cost.dat
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+1511 8.36507e-06 2.10167e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1512 8.35091e-06 2.08506e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1513 8.41349e-06 2.17263e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1514 8.35816e-06 2.02394e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1515 8.44255e-06 3.902e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1516 8.53923e-06 2.17304e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1517 8.55731e-06 2.23205e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1518 8.49347e-06 2.16403e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1519 8.59857e-06 2.19311e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1520 8.52889e-06 2.16093e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1521 8.62701e-06 2.14304e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1522 8.70552e-06 2.16675e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1523 8.72753e-06 2.26414e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1524 8.53003e-06 2.11829e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1525 8.62422e-06 2.12017e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1526 8.76723e-06 2.18433e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1527 8.64956e-06 2.15912e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1528 8.68932e-06 2.07833e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1529 8.85494e-06 2.21903e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1530 8.93905e-06 2.38114e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1531 9.07003e-06 2.19173e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1532 8.81925e-06 2.17247e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1533 8.986e-06 2.16527e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1534 8.91245e-06 2.18837e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1535 8.82298e-06 2.33078e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1536 8.90578e-06 2.47612e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1537 8.94207e-06 2.2373e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1538 9.04687e-06 2.55563e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1539 9.109e-06 2.18887e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1540 9.23489e-06 2.22737e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1541 9.02423e-06 2.23874e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1542 8.93285e-06 2.21019e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1543 9.13489e-06 2.30293e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1544 8.99232e-06 2.27069e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1545 9.17122e-06 2.19913e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1546 8.95196e-06 2.37629e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1547 9.24261e-06 2.23811e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1548 9.15382e-06 2.18307e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1549 9.02543e-06 2.29377e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1550 9.19563e-06 2.24887e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1551 9.16682e-06 2.35769e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1552 9.32286e-06 2.27745e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1553 9.27537e-06 2.30781e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1554 9.25855e-06 2.32163e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1555 9.33523e-06 2.38828e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1556 9.23621e-06 2.2519e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1557 9.30417e-06 2.26749e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1558 9.2244e-06 2.19175e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1559 9.31366e-06 2.18562e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1560 9.58072e-06 2.34365e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1561 9.47425e-06 2.42783e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1562 9.33633e-06 2.34184e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1563 9.57135e-06 2.47992e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1564 9.60119e-06 2.32286e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1565 9.49923e-06 2.25911e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1566 9.50414e-06 2.37903e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1567 9.40968e-06 2.37724e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1568 9.52282e-06 2.21007e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1569 9.69308e-06 2.31704e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1570 9.70422e-06 2.58304e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1571 9.77254e-06 2.4361e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1572 9.68682e-06 2.51208e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1573 9.58719e-06 2.51577e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1574 9.6866e-06 2.35231e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1575 9.739e-06 2.59988e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1576 9.63244e-06 2.37764e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1577 9.62205e-06 2.25502e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1578 9.8838e-06 2.35384e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1579 9.81146e-06 2.64299e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1580 9.95309e-06 2.40309e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1581 9.75272e-06 2.39204e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1582 9.7214e-06 2.20617e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1583 9.71876e-06 2.41079e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1584 9.79982e-06 2.46217e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1585 9.74155e-06 2.56252e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1586 9.85409e-06 2.57614e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1587 1.0079e-05 2.50453e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1588 9.91655e-06 2.21591e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1589 9.6703e-06 2.48751e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1590 9.8727e-06 2.45206e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1591 9.89786e-06 2.32335e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1592 1.00768e-05 2.4101e-05 1.51058e-05 1.79769e+308 2.43889 inf
+1593 9.91831e-06 2.58094e-05 1.51058e-05 1.79769e+308 2.43889 inf
--- a/torchani/resources/ani-1x_dft_x8ens/train3/inputtrain.ipt
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/inputtrain.ipt
+!InputFile for Force Prediction Network
+sflparamsfile=rHCNO-5.2R_16-3.5A_a4-8.params
+ntwkStoreDir=networks/
+atomEnergyFile=sae_linfit.dat
+nmax=0! Maximum number of iterations (0 = inf)
+tolr=100! Tolerance - early stopping
+emult=0.5!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
+
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l1.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l1.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l1.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l1.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l2.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l2.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l2.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l2.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l3.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l3.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l3.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l3.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l4.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l4.bparam
+R!
\ No newline at end of file
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l4.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-C.nnf-l4.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l1.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l1.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l1.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l1.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l2.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l2.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l2.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l2.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l3.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l3.bparam
+>8Z9%:ܹ9>QWS-9
<Vӷ"vr8g$(NOԔ=otP8iT>9NP}ӸFķO8) 8:9uS|HJùL88b7ͱ7t97ai.Fr9;8Ljp8}9T8Ϻ,d)i9N470m8U'wPĺ\YW9p.77Yb\TQ
+9C9=Q.<PXx8O{c8c9[9&J7}@?w&8̺_8߸!ظM9S$R{Q˺`
\ No newline at end of file
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l3.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l3.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l4.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l4.bparam
+^1
\ No newline at end of file
--- a/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l4.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train3/networks/ANN-H.nnf-l4.wparam
+N(8niF/8Y7n4W8{s<0$1̀a488a$=[H=<m9g7=*7ŸKzIv/9cwLjT9-8S	=s59)|	.=M77f-љ7ޑOAk8)#0v9_~CC<98ݸ
+8*$7mQ(8M7q{"8nR8Iv+Tp8b:m==(9 78侁~3֬*	LI8,N=/38
+8*GfIC8480ك75>&7L^7-8oQ89jٵ( w=xT=
\ No newline at end of file