forked from Colvars/colvars
-
Notifications
You must be signed in to change notification settings - Fork 0
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Added torchann tests for gromacs and namd (only when libtorch is linked)
- Loading branch information
Showing
30 changed files
with
1,544 additions
and
0 deletions.
There are no files selected for viewing
Empty file.
63 changes: 63 additions & 0 deletions
63
gromacs/tests/library/000_torchann/AutoDiff/test.colvars.state.stripped
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,63 @@ | ||
| configuration { | ||
| step 20 | ||
| dt 1.000000e+00 | ||
| } | ||
|
|
||
| colvar { | ||
| name nn_0 | ||
| x 6.03538539863789e+01 | ||
| extended_x 6.26159423550291e+01 | ||
| extended_v -4.64883428844749e-02 | ||
| } | ||
|
|
||
| abf { | ||
| configuration { | ||
| step 20 | ||
| name abf1 | ||
| } | ||
|
|
||
| samples | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 20 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
|
|
||
| gradient | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 1.19750139469934e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
|
|
||
| z_samples | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 20 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
|
|
||
| z_gradient | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 1.19750139469934e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| } | ||
|
|
22 changes: 22 additions & 0 deletions
22
gromacs/tests/library/000_torchann/AutoDiff/test.colvars.traj
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,22 @@ | ||
| # step nn_0 r_nn_0 | ||
| 0 6.31130238170796e+01 6.31130238170796e+01 | ||
| 1 6.30692207219584e+01 6.31103055487865e+01 | ||
| 2 6.30026510544997e+01 6.31145652672958e+01 | ||
| 3 6.29122658126667e+01 6.31279014363497e+01 | ||
| 4 6.27979982328700e+01 6.31463462507593e+01 | ||
| 5 6.26608441340553e+01 6.31464114293509e+01 | ||
| 6 6.25028927161892e+01 6.31374917809058e+01 | ||
| 7 6.23270124548684e+01 6.31290244149094e+01 | ||
| 8 6.21368405065849e+01 6.31152122612220e+01 | ||
| 9 6.19366261709763e+01 6.30984888738241e+01 | ||
| 10 6.17312232538928e+01 6.30713761744902e+01 | ||
| 11 6.15256129789802e+01 6.30390581222685e+01 | ||
| 12 6.13248044923109e+01 6.29968474159424e+01 | ||
| 13 6.11335974330228e+01 6.29494142362253e+01 | ||
| 14 6.09564260691254e+01 6.29054838029509e+01 | ||
| 15 6.07972632043814e+01 6.28561201349972e+01 | ||
| 16 6.06594294961042e+01 6.28061845870334e+01 | ||
| 17 6.05451890967560e+01 6.27545701777074e+01 | ||
| 18 6.04559317846983e+01 6.27052300275928e+01 | ||
| 19 6.03922475420111e+01 6.26624306979136e+01 | ||
| 20 6.03538539863789e+01 6.26159423550291e+01 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,75 @@ | ||
| # 1 | ||
| # -1.82500000000000e+02 5.00000000000000e+00 72 1 | ||
|
|
||
| -1.80000000000000e+02 3.99167131566445e-01 | ||
| -1.75000000000000e+02 3.90851149658811e-01 | ||
| -1.70000000000000e+02 3.82535167751177e-01 | ||
| -1.65000000000000e+02 3.74219185843542e-01 | ||
| -1.60000000000000e+02 3.65903203935908e-01 | ||
| -1.55000000000000e+02 3.57587222028274e-01 | ||
| -1.50000000000000e+02 3.49271240120640e-01 | ||
| -1.45000000000000e+02 3.40955258213005e-01 | ||
| -1.40000000000000e+02 3.32639276305371e-01 | ||
| -1.35000000000000e+02 3.24323294397737e-01 | ||
| -1.30000000000000e+02 3.16007312490102e-01 | ||
| -1.25000000000000e+02 3.07691330582468e-01 | ||
| -1.20000000000000e+02 2.99375348674834e-01 | ||
| -1.15000000000000e+02 2.91059366767200e-01 | ||
| -1.10000000000000e+02 2.82743384859565e-01 | ||
| -1.05000000000000e+02 2.74427402951931e-01 | ||
| -1.00000000000000e+02 2.66111421044297e-01 | ||
| -9.50000000000000e+01 2.57795439136662e-01 | ||
| -9.00000000000000e+01 2.49479457229028e-01 | ||
| -8.50000000000000e+01 2.41163475321394e-01 | ||
| -8.00000000000000e+01 2.32847493413760e-01 | ||
| -7.50000000000000e+01 2.24531511506125e-01 | ||
| -7.00000000000000e+01 2.16215529598491e-01 | ||
| -6.50000000000000e+01 2.07899547690857e-01 | ||
| -6.00000000000000e+01 1.99583565783223e-01 | ||
| -5.50000000000000e+01 1.91267583875588e-01 | ||
| -5.00000000000000e+01 1.82951601967954e-01 | ||
| -4.50000000000000e+01 1.74635620060320e-01 | ||
| -4.00000000000000e+01 1.66319638152685e-01 | ||
| -3.50000000000000e+01 1.58003656245051e-01 | ||
| -3.00000000000000e+01 1.49687674337417e-01 | ||
| -2.50000000000000e+01 1.41371692429783e-01 | ||
| -2.00000000000000e+01 1.33055710522148e-01 | ||
| -1.50000000000000e+01 1.24739728614514e-01 | ||
| -1.00000000000000e+01 1.16423746706880e-01 | ||
| -5.00000000000000e+00 1.08107764799246e-01 | ||
| 0.00000000000000e+00 9.97917828916113e-02 | ||
| 5.00000000000000e+00 9.14758009839770e-02 | ||
| 1.00000000000000e+01 8.31598190763427e-02 | ||
| 1.50000000000000e+01 7.48438371687085e-02 | ||
| 2.00000000000000e+01 6.65278552610742e-02 | ||
| 2.50000000000000e+01 5.82118733534399e-02 | ||
| 3.00000000000000e+01 4.98958914458056e-02 | ||
| 3.50000000000000e+01 4.15799095381714e-02 | ||
| 4.00000000000000e+01 3.32639276305371e-02 | ||
| 4.50000000000000e+01 2.49479457229028e-02 | ||
| 5.00000000000000e+01 1.66319638152685e-02 | ||
| 5.50000000000000e+01 8.31598190763427e-03 | ||
| 6.00000000000000e+01 0.00000000000000e+00 | ||
| 6.50000000000000e+01 5.90434715442034e-01 | ||
| 7.00000000000000e+01 5.82118733534400e-01 | ||
| 7.50000000000000e+01 5.73802751626766e-01 | ||
| 8.00000000000000e+01 5.65486769719131e-01 | ||
| 8.50000000000000e+01 5.57170787811497e-01 | ||
| 9.00000000000000e+01 5.48854805903863e-01 | ||
| 9.50000000000000e+01 5.40538823996228e-01 | ||
| 1.00000000000000e+02 5.32222842088594e-01 | ||
| 1.05000000000000e+02 5.23906860180960e-01 | ||
| 1.10000000000000e+02 5.15590878273326e-01 | ||
| 1.15000000000000e+02 5.07274896365691e-01 | ||
| 1.20000000000000e+02 4.98958914458057e-01 | ||
| 1.25000000000000e+02 4.90642932550423e-01 | ||
| 1.30000000000000e+02 4.82326950642788e-01 | ||
| 1.35000000000000e+02 4.74010968735154e-01 | ||
| 1.40000000000000e+02 4.65694986827520e-01 | ||
| 1.45000000000000e+02 4.57379004919886e-01 | ||
| 1.50000000000000e+02 4.49063023012251e-01 | ||
| 1.55000000000000e+02 4.40747041104617e-01 | ||
| 1.60000000000000e+02 4.32431059196983e-01 | ||
| 1.65000000000000e+02 4.24115077289348e-01 | ||
| 1.70000000000000e+02 4.15799095381714e-01 | ||
| 1.75000000000000e+02 4.07483113474080e-01 |
Empty file.
63 changes: 63 additions & 0 deletions
63
gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.state.stripped
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,63 @@ | ||
| configuration { | ||
| step 40 | ||
| dt 1.000000e+00 | ||
| } | ||
|
|
||
| colvar { | ||
| name nn_0 | ||
| x 6.10577081001537e+01 | ||
| extended_x 6.12326787537942e+01 | ||
| extended_v -7.64933582675692e-02 | ||
| } | ||
|
|
||
| abf { | ||
| configuration { | ||
| step 40 | ||
| name abf1 | ||
| } | ||
|
|
||
| samples | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 40 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
|
|
||
| gradient | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 1.23322505371639e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
|
|
||
| z_samples | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 40 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
| 0 0 0 0 0 0 0 0 | ||
|
|
||
| z_gradient | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 1.23322505371639e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 | ||
| } | ||
|
|
22 changes: 22 additions & 0 deletions
22
gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.traj
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,22 @@ | ||
| # step nn_0 r_nn_0 | ||
| 20 6.03538539863789e+01 6.26159423550291e+01 | ||
| 21 6.03394199000649e+01 6.25657182892968e+01 | ||
| 22 6.03469130195905e+01 6.25215807958270e+01 | ||
| 23 6.03737331637029e+01 6.24857731835032e+01 | ||
| 24 6.04169780688734e+01 6.24545000633623e+01 | ||
| 25 6.04736795563434e+01 6.24044696773953e+01 | ||
| 26 6.05405838303321e+01 6.23452941559831e+01 | ||
| 27 6.06145771892489e+01 6.22866468149313e+01 | ||
| 28 6.06928040110311e+01 6.22229802645926e+01 | ||
| 29 6.07723235837283e+01 6.21569845550235e+01 | ||
| 30 6.08504394068528e+01 6.20814386281919e+01 | ||
| 31 6.09245772778030e+01 6.20017773532615e+01 | ||
| 32 6.09923221651223e+01 6.19135522605127e+01 | ||
| 33 6.10512406065109e+01 6.18216541601304e+01 | ||
| 34 6.10991723784603e+01 6.17350050975856e+01 | ||
| 35 6.11339144715032e+01 6.16448369487280e+01 | ||
| 36 6.11535560781633e+01 6.15561449408341e+01 | ||
| 37 6.11568203679531e+01 6.14679183430866e+01 | ||
| 38 6.11424277581402e+01 6.13841667490349e+01 | ||
| 39 6.11096449104203e+01 6.13091721120618e+01 | ||
| 40 6.10577081001537e+01 6.12326787537942e+01 |
75 changes: 75 additions & 0 deletions
75
gromacs/tests/library/000_torchann/AutoDiff/test.restart.pmf
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,75 @@ | ||
| # 1 | ||
| # -1.82500000000000e+02 5.00000000000000e+00 72 1 | ||
|
|
||
| -1.80000000000000e+02 4.11075017905465e-01 | ||
| -1.75000000000000e+02 4.02510955032434e-01 | ||
| -1.70000000000000e+02 3.93946892159404e-01 | ||
| -1.65000000000000e+02 3.85382829286373e-01 | ||
| -1.60000000000000e+02 3.76818766413343e-01 | ||
| -1.55000000000000e+02 3.68254703540312e-01 | ||
| -1.50000000000000e+02 3.59690640667282e-01 | ||
| -1.45000000000000e+02 3.51126577794251e-01 | ||
| -1.40000000000000e+02 3.42562514921221e-01 | ||
| -1.35000000000000e+02 3.33998452048190e-01 | ||
| -1.30000000000000e+02 3.25434389175160e-01 | ||
| -1.25000000000000e+02 3.16870326302129e-01 | ||
| -1.20000000000000e+02 3.08306263429099e-01 | ||
| -1.15000000000000e+02 2.99742200556068e-01 | ||
| -1.10000000000000e+02 2.91178137683038e-01 | ||
| -1.05000000000000e+02 2.82614074810007e-01 | ||
| -1.00000000000000e+02 2.74050011936977e-01 | ||
| -9.50000000000000e+01 2.65485949063946e-01 | ||
| -9.00000000000000e+01 2.56921886190916e-01 | ||
| -8.50000000000000e+01 2.48357823317885e-01 | ||
| -8.00000000000000e+01 2.39793760444855e-01 | ||
| -7.50000000000000e+01 2.31229697571824e-01 | ||
| -7.00000000000000e+01 2.22665634698794e-01 | ||
| -6.50000000000000e+01 2.14101571825763e-01 | ||
| -6.00000000000000e+01 2.05537508952732e-01 | ||
| -5.50000000000000e+01 1.96973446079702e-01 | ||
| -5.00000000000000e+01 1.88409383206671e-01 | ||
| -4.50000000000000e+01 1.79845320333641e-01 | ||
| -4.00000000000000e+01 1.71281257460610e-01 | ||
| -3.50000000000000e+01 1.62717194587580e-01 | ||
| -3.00000000000000e+01 1.54153131714549e-01 | ||
| -2.50000000000000e+01 1.45589068841519e-01 | ||
| -2.00000000000000e+01 1.37025005968488e-01 | ||
| -1.50000000000000e+01 1.28460943095458e-01 | ||
| -1.00000000000000e+01 1.19896880222427e-01 | ||
| -5.00000000000000e+00 1.11332817349397e-01 | ||
| 0.00000000000000e+00 1.02768754476366e-01 | ||
| 5.00000000000000e+00 9.42046916033357e-02 | ||
| 1.00000000000000e+01 8.56406287303052e-02 | ||
| 1.50000000000000e+01 7.70765658572747e-02 | ||
| 2.00000000000000e+01 6.85125029842442e-02 | ||
| 2.50000000000000e+01 5.99484401112136e-02 | ||
| 3.00000000000000e+01 5.13843772381831e-02 | ||
| 3.50000000000000e+01 4.28203143651526e-02 | ||
| 4.00000000000000e+01 3.42562514921221e-02 | ||
| 4.50000000000000e+01 2.56921886190916e-02 | ||
| 5.00000000000000e+01 1.71281257460610e-02 | ||
| 5.50000000000000e+01 8.56406287303052e-03 | ||
| 6.00000000000000e+01 0.00000000000000e+00 | ||
| 6.50000000000000e+01 6.08048463985166e-01 | ||
| 7.00000000000000e+01 5.99484401112136e-01 | ||
| 7.50000000000000e+01 5.90920338239105e-01 | ||
| 8.00000000000000e+01 5.82356275366075e-01 | ||
| 8.50000000000000e+01 5.73792212493044e-01 | ||
| 9.00000000000000e+01 5.65228149620014e-01 | ||
| 9.50000000000000e+01 5.56664086746983e-01 | ||
| 1.00000000000000e+02 5.48100023873953e-01 | ||
| 1.05000000000000e+02 5.39535961000922e-01 | ||
| 1.10000000000000e+02 5.30971898127892e-01 | ||
| 1.15000000000000e+02 5.22407835254861e-01 | ||
| 1.20000000000000e+02 5.13843772381831e-01 | ||
| 1.25000000000000e+02 5.05279709508800e-01 | ||
| 1.30000000000000e+02 4.96715646635770e-01 | ||
| 1.35000000000000e+02 4.88151583762739e-01 | ||
| 1.40000000000000e+02 4.79587520889709e-01 | ||
| 1.45000000000000e+02 4.71023458016678e-01 | ||
| 1.50000000000000e+02 4.62459395143647e-01 | ||
| 1.55000000000000e+02 4.53895332270617e-01 | ||
| 1.60000000000000e+02 4.45331269397586e-01 | ||
| 1.65000000000000e+02 4.36767206524556e-01 | ||
| 1.70000000000000e+02 4.28203143651525e-01 | ||
| 1.75000000000000e+02 4.19639080778495e-01 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,12 @@ | ||
| import torch | ||
|
|
||
| class MyModel(torch.nn.Module): | ||
| def __init__(self): | ||
| super().__init__() | ||
| def forward(self, x): | ||
| return x | ||
|
|
||
| model = MyModel() | ||
| scripted_cv_filename = f'./identity.pt' | ||
| torch.jit.script(model).save(scripted_cv_filename) | ||
|
|
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,3 @@ | ||
| :-) GROMACS - gmx mdrun, 2021.6-Colvars-2023-09-07 (-: | ||
| colvars: Initializing the collective variables module, version 2023-09-07. | ||
| colvars: Using GROMACS interface, version "2023-07-06". |
Binary file not shown.
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,42 @@ | ||
| colvarsTrajFrequency 1 | ||
| colvarsRestartFrequency 10 | ||
| indexFile index.ndx | ||
|
|
||
| colvar { | ||
| name nn_0 | ||
| lowerBoundary -180.0 | ||
| upperBoundary 180 | ||
| width 5.0 | ||
| extendedLagrangian on | ||
| extendedFluctuation 5.0 | ||
| extendedTimeConstant 200 | ||
| extendedTemp 300 | ||
|
|
||
| torchann { | ||
| modelFile identity.pt | ||
| m_output_index 0 | ||
| period 360 | ||
| doubleInputTensor on | ||
|
|
||
| dihedral { | ||
| group1 { | ||
| indexGroup group1 | ||
| } | ||
| group2 { | ||
| indexGroup group2 | ||
| } | ||
| group3 { | ||
| indexGroup group3 | ||
| } | ||
| group4 { | ||
| indexGroup group4 | ||
| } | ||
| } | ||
| } | ||
| } | ||
|
|
||
| abf { | ||
| colvars nn_0 | ||
| fullSamples 0 | ||
| } | ||
|
|
Oops, something went wrong.