Drug Design Update (Experimental Client Release)

Started May 06, 2016 by free_radical

free_radical Lv 1

May 06, 2016

There is a new update to the drug design build. The fixes include:

1) Better support for wiggle/shake
2) Fix crashes associated with MMFF
3) Fix numerous errors associated with adding fragments

Please post all errors in this thread.

bertro Lv 1

May 06, 2016

just loading the puzzle (and also a previous solution) the two ligands hae crazy low Ideality scores (-249631.3 and -249646.0) which won't go away with anything I throw at it.

bertro Lv 1

May 06, 2016

crashed using the MMFF tool.

==»log.txt:

args passed:
'F:\FolditNEW\Main C\Foldit\Foldit.exe'
starting the init thread!..
boinc base url: https://fold.it
checking updates…
binary
local: 'e6406e5501cf49b1489f7a5ba578d12a'
remote: 'e6406e5501cf49b1489f7a5ba578d12a'
database
local: 'e8c0958c2af768c33992a017b80451ce'
remote: 'e8c0958c2af768c33992a017b80451ce'
resources
local: '614f6d95ff3682173087675b78c95ad6'
remote: '614f6d95ff3682173087675b78c95ad6'
cleaning up old components:
binary 00000000000000000000000000000000
binary d404eb36a9315608c9c8d15578ad595f
Removing…
binary e6406e5501cf49b1489f7a5ba578d12a
database e8c0958c2af768c33992a017b80451ce
resources 00000000000000000000000000000000
resources 614f6d95ff3682173087675b78c95ad6
CRASH: 0
SoundTheme::load: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_00.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_01.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_02.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_03.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_04.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_05.ogg
SVM classifier successfully loaded
Feature list successfully loaded
Valid classifier feature list
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LEU:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue GLU:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LYS:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ARG:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASP:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LEU:CtermProteinFull 17
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue THR:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue VAL:CtermProteinFull 17
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ARG:CtermProteinFull 17
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LYS:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASN:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue GLU:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASP:CtermProteinFull 13
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ARG:CtermProteinFull 12
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue GLU:CtermProteinFull 12
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASN:CtermProteinFull 12
buildid: 20160506-3eea53df63-win_x86-experimental
about to create view_options_button_
Duplicate hotkey Shift+L (Show outlines, )
setting side chain mode to: 2 Show All (Slow)
Playing: sounds/organic_01/splashscreen.ogg
Converting any old-style quicksaves and autosaves…
Deleting any old temporary autosaves and quicksaves…
Reading in vall_torsions file: cmp-database-e8c0958c2af768c33992a017b80451ce\database\sampling/rna/1jj2.torsions
Lines read from vall_torsions file: 2754
Sending SOPs:

Sending SOPs:

About to show the puzzle screen…
Trying to get the puzzle list…
Loading cache…
Parsing puzzle URL…
Parsing contests…
Parsing macros…
Saving the cache…
Parsing level completion…
Sending SOPs:

Initting the list…
Got the puzzles…
Sending SOPs:

Finished show_puzzle_screen…
has key .params
has key .2.params
has key .opdb
has key .opuzzle_setup
starting score : -99.6786
puzzle loaded
Autosave puzzles/0002002355/0000253386/default/autosave.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-creditbest.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave3.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave4.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave5.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave6.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave7.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave8.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave9.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave10.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave11.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave12.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-creditbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-creditbest.ir_solution loaded.
GROUP CHAT CHANNEL: BetaFolders
clear density…
ScorePanel new session
BOINC says connect to: 128.95.1.227:6665
Using nick: bertro
Ended Initialization of NoviceGame
SRVR_THRD getting notifications…
Entering IRC::run
Sending SOPs:

setting side chain mode to: 0 Don't Show (Fast)
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
Current Track: DHFR1
Autosave puzzles/0002002355/0000253386/DHFR1/autosave.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-creditbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-creditbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/DHFR1/autosave-creditbest.ir_solution loaded.
GROUP CHAT CHANNEL: BetaFolders
clear density…
ScorePanel new session
Sending SOPs:

Entering IRC::run
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
loading solution: puzzle_2002355_time_1462394388.ir_solution
move_count: 483
loading solution: puzzle_2002355_time_1462394388.ir_solution
move_count: 483
*** STARTING THREAD ActionRepack
Adding Rotamers!
number of rotamers created for LG_5001_w_rotamers: 50
Rotamer generation took: 2.909s total
delta_score: 0
Playing sound: 4
Adding Rotamers!
number of rotamers created for LG_5001_w_rotamers: 50
Rotamer generation took: 3.073s total
delta_score: 0
Playing sound: 4
Packer cancelled
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionRepack
*** STARTING THREAD ActionGlobalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -28242.9 Finite Diff= 249.753
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -28242.9 Finite Diff= 249.693
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -28242.9 Finite Diff= 249.619
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -28242.9 Finite Diff= 249.817
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -28242.9 Finite Diff= 248.73
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -28242.9 Finite Diff= 258.203
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -28242.9 Finite Diff= 238.281
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -28242.9 Finite Diff= 406.25
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -28242.9 Finite Diff= -50
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -28242.9 Finite Diff= 150
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -28242.9 Finite Diff= -200
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -28242.9 Finite Diff= 26400
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimize
*** STARTING THREAD ActionLocalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -12900.8 Finite Diff= 102.213
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -12900.8 Finite Diff= 102.203
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -12900.8 Finite Diff= 102.191
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -12900.8 Finite Diff= 102.271
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -12900.8 Finite Diff= 102.637
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -12900.8 Finite Diff= 102.148
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -12900.8 Finite Diff= 105.469
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -12900.8 Finite Diff= 109.375
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -12900.8 Finite Diff= 100
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -12900.8 Finite Diff= 350
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -12900.8 Finite Diff= 800
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -12900.8 Finite Diff= 8000
core.optimization.LineMinimizer: Inaccurate G! step= 2.27374e-15 Deriv= -12900.8 Finite Diff= 12800
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
Sending SOPs:

*** STARTING THREAD ActionLocalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -12900.8 Finite Diff= 102.213
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -12900.8 Finite Diff= 102.203
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -12900.8 Finite Diff= 102.191
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -12900.8 Finite Diff= 102.271
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -12900.8 Finite Diff= 102.637
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -12900.8 Finite Diff= 102.148
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -12900.8 Finite Diff= 105.469
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -12900.8 Finite Diff= 109.375
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -12900.8 Finite Diff= 100
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -12900.8 Finite Diff= 350
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -12900.8 Finite Diff= 800
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -12900.8 Finite Diff= 8000
core.optimization.LineMinimizer: Inaccurate G! step= 2.27374e-15 Deriv= -12900.8 Finite Diff= 12800
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
Entering IRC::run
*** STARTING THREAD ActionRepack
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionRepack
*** STARTING THREAD ActionGlobalMinimizeSidechains
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -12607.3 Finite Diff= 91.8528
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -12607.3 Finite Diff= 91.8404
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -12607.3 Finite Diff= 91.861
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -12607.3 Finite Diff= 91.9189
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -12607.3 Finite Diff= 92.1387
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -12607.3 Finite Diff= 91.6016
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -12607.3 Finite Diff= 96.875
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -12607.3 Finite Diff= 93.75
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -12607.3 Finite Diff= 87.5
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -12607.3 Finite Diff= 50
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -12607.3 Finite Diff= 1200
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -12607.3 Finite Diff= 4000
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimizeSidechains
*** STARTING THREAD ActionLocalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -12607.3 Finite Diff= 91.8528
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -12607.3 Finite Diff= 91.8404
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -12607.3 Finite Diff= 91.861
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -12607.3 Finite Diff= 91.9189
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -12607.3 Finite Diff= 92.1387
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -12607.3 Finite Diff= 91.6016
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -12607.3 Finite Diff= 96.875
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -12607.3 Finite Diff= 93.75
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -12607.3 Finite Diff= 87.5
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -12607.3 Finite Diff= 50
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -12607.3 Finite Diff= 1200
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -12607.3 Finite Diff= 4000
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
Current Track: default
Autosave puzzles/0002002355/0000253386/default/autosave.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-creditbest.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave3.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave4.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave5.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave6.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave7.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave8.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave9.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave10.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave11.ir_solution loaded.
Quicksave puzzles/0002002355/0000253386/default/quicksave12.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-creditbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-best.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-recentbest.ir_solution loaded.
Autosave puzzles/0002002355/0000253386/default/autosave-creditbest.ir_solution loaded.
GROUP CHAT CHANNEL: BetaFolders
clear density…
ScorePanel new session
Sending SOPs:

Entering IRC::run
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
*** STARTING THREAD ActionLocalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -0.188577 Finite Diff= -0.00934601
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -0.188577 Finite Diff= -0.00686646
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -0.188577 Finite Diff= 0.012207
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -0.188577 Finite Diff= 0.0488281
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -0.188577 Finite Diff= 0.0976563
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -0.188577 Finite Diff= 1.36719
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -0.188577 Finite Diff= 4.6875
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -0.188577 Finite Diff= 15.625
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -0.188577 Finite Diff= 25
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -0.188577 Finite Diff= 150
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -0.188577 Finite Diff= 600
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -0.188577 Finite Diff= 4800
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
*** STARTING THREAD ActionGlobalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -112992 Finite Diff= -1930.21
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -112992 Finite Diff= -1934.67
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -112992 Finite Diff= -1935.77
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -112992 Finite Diff= -1936.21
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -112992 Finite Diff= -1935.6
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -112992 Finite Diff= -1945.12
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -112992 Finite Diff= -1947.66
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -112992 Finite Diff= -1959.38
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -112992 Finite Diff= -2200
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -112992 Finite Diff= -2550
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -112992 Finite Diff= -6200
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimize
*** STARTING THREAD ActionGlobalMinimizeSidechains
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -12606.4 Finite Diff= 78.2288
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -12606.4 Finite Diff= 78.2143
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -12606.4 Finite Diff= 78.2288
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -12606.4 Finite Diff= 78.186
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -12606.4 Finite Diff= 78.3203
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -12606.4 Finite Diff= 76.3672
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -12606.4 Finite Diff= 85.1563
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -12606.4 Finite Diff= 65.625
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -12606.4 Finite Diff= 100
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -12606.4 Finite Diff= 0
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -12606.4 Finite Diff= 400
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimizeSidechains
*** STARTING THREAD ActionRepack
Adding Rotamers!
number of rotamers created for LG_5001_w_rotamers: 50
Rotamer generation took: 2.975s total
delta_score: 0
Playing sound: 4
Packer cancelled
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionRepack
Sending SOPs:

Entering IRC::run
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
*** STARTING THREAD ActionGlobalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -112992 Finite Diff= -1930.21
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -112992 Finite Diff= -1934.67
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -112992 Finite Diff= -1935.77
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -112992 Finite Diff= -1936.21
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -112992 Finite Diff= -1935.6
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -112992 Finite Diff= -1945.12
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -112992 Finite Diff= -1947.66
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -112992 Finite Diff= -1959.38
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimize
*** STARTING THREAD ActionGlobalMinimizeSidechains
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -12606.4 Finite Diff= 78.2288
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -12606.4 Finite Diff= 78.2143
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -12606.4 Finite Diff= 78.2288
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -12606.4 Finite Diff= 78.186
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -12606.4 Finite Diff= 78.3203
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -12606.4 Finite Diff= 76.3672
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -12606.4 Finite Diff= 85.1563
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -12606.4 Finite Diff= 65.625
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -12606.4 Finite Diff= 100
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -12606.4 Finite Diff= 0
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -12606.4 Finite Diff= 400
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimizeSidechains
*** STARTING THREAD ActionGlobalMinimizeBackbone
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -112793 Finite Diff= -1930.88
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -112793 Finite Diff= -1935.33
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -112793 Finite Diff= -1936.42
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -112793 Finite Diff= -1936.79
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -112793 Finite Diff= -1936.38
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -112793 Finite Diff= -1940.43
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -112793 Finite Diff= -1955.47
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -112793 Finite Diff= -1965.63
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -112793 Finite Diff= -2075
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -112793 Finite Diff= -2350
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -112793 Finite Diff= -4600
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimizeBackbone
*** STARTING THREAD ActionRepack
Packer cancelled
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionRepack
*** STARTING THREAD ActionLocalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -11845.1 Finite Diff= 59.8022
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -11845.1 Finite Diff= 59.7885
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -11845.1 Finite Diff= 59.7961
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -11845.1 Finite Diff= 59.7778
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -11845.1 Finite Diff= 59.7168
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -11845.1 Finite Diff= 59.7656
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -11845.1 Finite Diff= 64.0625
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -11845.1 Finite Diff= 68.75
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -11845.1 Finite Diff= 37.5
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -11845.1 Finite Diff= 50
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -11845.1 Finite Diff= -200
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -11845.1 Finite Diff= 3200
core.optimization.LineMinimizer: Inaccurate G! step= 2.27374e-15 Deriv= -11845.1 Finite Diff= 12800
core.optimization.LineMinimizer: Inaccurate G! step= 5.68434e-16 Deriv= -11845.1 Finite Diff= 12800
core.optimization.LineMinimizer: Inaccurate G! step= 1.42109e-16 Deriv= -11845.1 Finite Diff= 409600
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
*** STARTING THREAD ActionGlobalMinimizeSidechains
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -11845.1 Finite Diff= 59.8022
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -11845.1 Finite Diff= 59.7885
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -11845.1 Finite Diff= 59.7961
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -11845.1 Finite Diff= 59.7778
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -11845.1 Finite Diff= 59.7168
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -11845.1 Finite Diff= 59.7656
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -11845.1 Finite Diff= 64.0625
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -11845.1 Finite Diff= 68.75
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -11845.1 Finite Diff= 37.5
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -11845.1 Finite Diff= 50
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -11845.1 Finite Diff= -200
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -11845.1 Finite Diff= 3200
core.optimization.LineMinimizer: Inaccurate G! step= 2.27374e-15 Deriv= -11845.1 Finite Diff= 12800
core.optimization.LineMinimizer: Inaccurate G! step= 5.68434e-16 Deriv= -11845.1 Finite Diff= 12800
core.optimization.LineMinimizer: Inaccurate G! step= 1.42109e-16 Deriv= -11845.1 Finite Diff= 409600
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimizeSidechains
***** STARTING THREAD ActionLocalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -11662.7 Finite Diff= 59.0885
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -11662.7 Finite Diff= 59.0775
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -11662.7 Finite Diff= 59.1125
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -11662.7 Finite Diff= 59.0698
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -11662.7 Finite Diff= 59.2773
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -11662.7 Finite Diff= 60.3516
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -11662.7 Finite Diff= 67.1875
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -11662.7 Finite Diff= 65.625
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -11662.7 Finite Diff= 100
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -11662.7 Finite Diff= -50
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -11662.7 Finite Diff= 600
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -11662.7 Finite Diff= 1600
core.optimization.LineMinimizer: Inaccurate G! step= 2.27374e-15 Deriv= -11662.7 Finite Diff= 12800
core.optimization.LineMinimizer: Inaccurate G! step= 5.68434e-16 Deriv= -11662.7 Finite Diff= 38400
core.optimization.LineMinimizer: Inaccurate G! step= 1.42109e-16 Deriv= -11662.7 Finite Diff= 409600
Sending SOPs:

delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
*** STARTING THREAD ActionRepack
Entering IRC::run
Packer cancelled
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionRepack
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
*** STARTING THREAD ActionLocalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -784209 Finite Diff= 3623.4
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -784209 Finite Diff= 3544.73
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -784209 Finite Diff= 3525.1
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -784209 Finite Diff= 3520.51
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -784209 Finite Diff= 3519.97
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -784209 Finite Diff= 3527.73
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -784209 Finite Diff= 3530.47
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -784209 Finite Diff= 3665.63
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -784209 Finite Diff= 3800
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -784209 Finite Diff= 5450
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -784209 Finite Diff= 5200
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -784209 Finite Diff= 37600
core.optimization.LineMinimizer: Inaccurate G! step= 2.27374e-15 Deriv= -784209 Finite Diff= 137600
core.optimization.LineMinimizer: Inaccurate G! step= 5.68434e-16 Deriv= -784209 Finite Diff= 691200
core.optimization.LineMinimizer: Inaccurate G! step= 1.42109e-16 Deriv= -784209 Finite Diff= 2.2016e+06
core.optimization.LineMinimizer: Inaccurate G! step= 3.55271e-17 Deriv= -784209 Finite Diff= 6.5536e+06
core.optimization.LineMinimizer: Inaccurate G! step= 8.88178e-18 Deriv= -784209 Finite Diff= 2.12992e+07
core.optimization.LineMinimizer: Inaccurate G! step= 2.22045e-18 Deriv= -784209 Finite Diff= 1.50733e+08
core.optimization.LineMinimizer: Inaccurate G! step= 5.55112e-19 Deriv= -784209 Finite Diff= 5.89824e+08
core.optimization.LineMinimizer: Inaccurate G! step= 1.38778e-19 Deriv= -784209 Finite Diff= 2.3593e+09
core.optimization.LineMinimizer: Inaccurate G! step= 3.46945e-20 Deriv= -784209 Finite Diff= 9.43718e+09
core.optimization.LineMinimizer: Inaccurate G! step= 8.67362e-21 Deriv= -784209 Finite Diff= 3.77487e+10
core.optimization.LineMinimizer: Inaccurate G! step= 2.1684e-21 Deriv= -784209 Finite Diff= 1.50995e+11
core.optimization.LineMinimizer: Inaccurate G! step= 5.42101e-22 Deriv= -784209 Finite Diff= 6.0398e+11
core.optimization.LineMinimizer: Inaccurate G! step= 1.35525e-22 Deriv= -784209 Finite Diff= 2.41592e+12
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
*** STARTING THREAD ActionGlobalMinimizeSidechains
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -11845.6 Finite Diff= 59.7921
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -11845.6 Finite Diff= 59.7809
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -11845.6 Finite Diff= 59.7626
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -11845.6 Finite Diff= 59.8145
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -11845.6 Finite Diff= 59.3262
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -11845.6 Finite Diff= 60.5469
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -11845.6 Finite Diff= 66.4063
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -11845.6 Finite Diff= 87.5
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -11845.6 Finite Diff= 37.5
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -11845.6 Finite Diff= 300
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -11845.6 Finite Diff= 600
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -11845.6 Finite Diff= 1600
core.optimization.LineMinimizer: Inaccurate G! step= 2.27374e-15 Deriv= -11845.6 Finite Diff= 9600
core.optimization.LineMinimizer: Inaccurate G! step= 5.68434e-16 Deriv= -11845.6 Finite Diff= 25600
core.optimization.LineMinimizer: Inaccurate G! step= 1.42109e-16 Deriv= -11845.6 Finite Diff= 563200
delta_score: 0
Playing sound: 4
***** ENDING THREAD ActionGlobalMinimizeSidechains
Sending SOPs:

Entering IRC::run
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
Smiles: Cc1c(CNc2ccc(S)c(Cl)c2)cnc2nc(N)nc(N)c12
delta_score: 0
Playing sound: 4
*** STARTING THREAD ActionRepack
Adding Rotamers!
number of rotamers created for LG_5004: 50
Rotamer generation took: 2.52s total
delta_score: 0
Playing sound: 4
Packer cancelled
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionRepack
*** STARTING THREAD ActionLocalMinimize
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionLocalMinimize
*** STARTING THREAD ActionGlobalMinimize
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -106394 Finite Diff= -1933.7
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -106394 Finite Diff= -1937.57
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -106394 Finite Diff= -1938.55
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -106394 Finite Diff= -1938.75
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -106394 Finite Diff= -1938.87
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -106394 Finite Diff= -1937.3
core.optimization.LineMinimizer: Inaccurate G! step= 9.31323e-12 Deriv= -106394 Finite Diff= -1929.69
core.optimization.LineMinimizer: Inaccurate G! step= 2.32831e-12 Deriv= -106394 Finite Diff= -1884.38
core.optimization.LineMinimizer: Inaccurate G! step= 5.82077e-13 Deriv= -106394 Finite Diff= -1775
core.optimization.LineMinimizer: Inaccurate G! step= 1.45519e-13 Deriv= -106394 Finite Diff= -1200
core.optimization.LineMinimizer: Inaccurate G! step= 3.63798e-14 Deriv= -106394 Finite Diff= 5400
core.optimization.LineMinimizer: Inaccurate G! step= 9.09495e-15 Deriv= -106394 Finite Diff= 4000
delta_score: 0
Playing sound: 4
*** ENDING THREAD ActionGlobalMinimize
***** STARTING THREAD ActionGlobalMinimizeSidechains
Sending SOPs:

core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -11807.4 Finite Diff= 76.7056
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -11807.4 Finite Diff= 76.696
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -11807.4 Finite Diff= 76.6754
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -11807.4 Finite Diff= 76.709
core.optimization.LineMinimizer: Inaccurate G! step= 1.49012e-10 Deriv= -11807.4 Finite Diff= 76.3672
core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-11 Deriv= -11807.4 Finite Diff= 76.7578
delta_score: 0
Playing sound: 4
***** ENDING THREAD ActionGlobalMinimizeSidechains
Entering IRC::run
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
Total atoms: 22
Smiles: Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
delta_score: 0
Playing sound: 4
Sending SOPs:

Smiles: Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
delta_score: 0
Playing sound: 4
Entering IRC::run
SRVR_THRD getting notifications…
Smiles: Cc1c(CNc2ccnc(Cl)c2)cnc2nc(N)nc(N)c12
delta_score: 0
Playing sound: 4
Sending SOPs:

IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
Smiles: Cc1c(CNc2cc[o+]c(Cl)c2)cnc2nc(N)nc(N)c12
delta_score: 0
Playing sound: 4
Sending SOPs:

Smiles: Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
delta_score: 0
Playing sound: 4
Entering IRC::run
Smiles: Cc1c(CNc2ccc(C(=O)O)c(Cl)c2)cnc2nc(N)nc(N)c12
delta_score: 0
Playing sound: 4
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
***** STARTING THREAD ActionLigandMMFF
starting minimization: 29687
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
Sending SOPs:

delta_score: 0
Playing sound: 4
Entering IRC::run
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
Sending SOPs:

delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
Sending SOPs:

delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
delta_score: 0
Playing sound: 4
ending minimization: 29409.7
delta_score: 0
Playing sound: 4
Sending SOPs:

starting minimization: 29409.7
delta_score: 0
Playing sound: 4
Entering IRC::run
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
Sending SOPs:

delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
delta_score: 0
Playing sound: 4
ending minimization: 29406.1
delta_score: 0
Playing sound: 4
***** ENDING THREAD ActionLigandMMFF

UNHANDLED EXCEPTION
1: library_main +3020317 bytes (no line)
2: library_main +3027132 bytes (no line)
3: library_main +223720 bytes (no line)
4: library_main +3261207 bytes (no line)
5: library_main +3261371 bytes (no line)
6: BaseThreadInitThunk +36 bytes (no line)
7: RtlUnicodeStringToInteger +595 bytes (no line)
8: RtlUnicodeStringToInteger +542 bytes (no line)

bertro Lv 1

May 06, 2016

on restart got this error and client closed.

==»debug.txt

version: 1
{
"build_id" : "20160506-3eea53df63-win_x86-experimental"
"crash_id" : "af13461b-cae9-4a50-8f30-32b6daa19f6d"
"current_actions" : ""
"current_tool" : ""
"file" : "core/conformation/Conformation.cc:850"
"machine_id" : "09edfe6b-95dc-4576-888d-aeeae5d74622"
"macro_id" : "-1"
"message" : "Can't create a polymer bond after residue 142 due to incompatible type: SER:CtermProteinFull"
"player_id" : "253386"
"puzzle_id" : "0"
"puzzle_running_time" : "63362"
"running_time" : "63362.2"
"timestamp" : "1462562751"
}
verify: 120b36f5442f956a96cd78eee952a160

==»log.txt

args passed:
'F:\FolditNEW\Main C\Foldit\Foldit.exe'
starting the init thread!..
boinc base url: https://fold.it
checking updates…
binary
local: 'e6406e5501cf49b1489f7a5ba578d12a'
remote: 'e6406e5501cf49b1489f7a5ba578d12a'
database
local: 'e8c0958c2af768c33992a017b80451ce'
remote: 'e8c0958c2af768c33992a017b80451ce'
resources
local: '614f6d95ff3682173087675b78c95ad6'
remote: '614f6d95ff3682173087675b78c95ad6'
cleaning up old components:
binary 00000000000000000000000000000000
binary e6406e5501cf49b1489f7a5ba578d12a
database e8c0958c2af768c33992a017b80451ce
resources 00000000000000000000000000000000
resources 614f6d95ff3682173087675b78c95ad6
CRASH: 0
SoundTheme::load: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_00.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_01.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_02.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_03.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_04.ogg
loading: cmp-resources-614f6d95ff3682173087675b78c95ad6\resources\sounds/organic_01/rotamer_land_05.ogg
SVM classifier successfully loaded
Feature list successfully loaded
Valid classifier feature list
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LEU:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue GLU:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LYS:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ARG:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASP:CtermProteinFull 21
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LEU:CtermProteinFull 17
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue THR:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue VAL:CtermProteinFull 17
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ARG:CtermProteinFull 17
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LYS:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASN:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue GLU:CtermProteinFull 16
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASP:CtermProteinFull 13
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ARG:CtermProteinFull 12
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue GLU:CtermProteinFull 12
core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue ASN:CtermProteinFull 12
buildid: 20160506-3eea53df63-win_x86-experimental
about to create view_options_button_
Duplicate hotkey Shift+L (Show outlines, )
setting side chain mode to: 2 Show All (Slow)
Playing: sounds/organic_01/splashscreen.ogg
Converting any old-style quicksaves and autosaves…
Deleting any old temporary autosaves and quicksaves…
Reading in vall_torsions file: cmp-database-e8c0958c2af768c33992a017b80451ce\database\sampling/rna/1jj2.torsions
Lines read from vall_torsions file: 2754
Sending SOPs:

Sending SOPs:

Initting the list…
Got the puzzles…
Sending SOPs:

Finished show_puzzle_screen…
has key .params
has key .2.params
has key .opdb

ERROR: Can't create a polymer bond after residue 142 due to incompatible type: SER:CtermProteinFull
ERROR:: Exit from: ......\source\src\core\conformation\Conformation.cc line: 850

UNHANDLED EXCEPTION
1: RaiseException +72 bytes (no line)
2: alIsAuxiliaryEffectSlot +283336 bytes (no line)
3: library_main +36452556 bytes (no line)
4: library_main +34804239 bytes (no line)
5: library_main +26663595 bytes (no line)
6: library_main +27538049 bytes (no line)
7: library_main +4152827 bytes (no line)
8: library_main +1388840 bytes (no line)
9: library_main +1343608 bytes (no line)
10: library_main +276118 bytes (no line)
11: library_main +615789 bytes (no line)
12: library_main +333799 bytes (no line)
13: library_main +223720 bytes (no line)
14: library_main +3260917 bytes (no line)
15: library_main +3261371 bytes (no line)
16: BaseThreadInitThunk +36 bytes (no line)
17: RtlUnicodeStringToInteger +595 bytes (no line)
18: RtlUnicodeStringToInteger +542 bytes (no line)

Bruno Kestemont Lv 1

May 07, 2016

huge negative points loading an old solution (see shared to scientists)

free_radical Lv 1

May 07, 2016

Hi Bruno,

I changed a lot of internal code between this version and the last. Does this happen when you save a new solution after the update and reload it?

I will checkout the shared solution. Thanks for sending it my way.

free_radical Lv 1

May 07, 2016

Did you use the rebuild tool during any of this? Did this come from a saved solution?

I created the small molecule you made (its in the SMILES string) and ran MMFF on it, but I am not having any problems. This is from a fresh install and not loading any solutions.

bertro Lv 1

May 09, 2016

"just loading the puzzle (and also a previous solution)" so tried the solution that loaded when the client started (which was not the original/reset solution) and a saved solution manually loaded and got the huge negative ideal points on both molecule/ligand. No rebuild. Next, I started playing around with the small molecule atoms and the MMFF tool crashed (1st report above). Then re-started client with error (2nd report above).

Now just tried after a reset (with the reset button) and everything seem fine. So loaded solutions have a problem. May or may not be due to client state prior to latest update, only you can tell.

Also

Saved to Scientists both solutions: "default bad ideal score" and "DHFR1 bad ideal score".

Suggestions:
1) Could you make the MMFF button with the stop icon showing while it is working (like Wiggle, Shake…) in the selection interface?

2) MMFF can take a long time to stop (it shows "Stopping…" all right), but once that disappear it does not always show the idle info at the top left corner (like: Selected 1 segments, Click: Select …) until you re-give focus to the client.

bertro Lv 1

May 09, 2016

Ok, I was just playing with the DHFR1 solution. Did MMFF on the small and big ligands with no problems. Then notice the Stopping… stuff above, so I just re-started MMFF on the small one and hit the X to stop it right away and got this crash:

==»log.txt extract

Playing sound: 4
delta_score: 0
Playing sound: 4
ending minimization: 28332.1
delta_score: 0
Playing sound: 4
***** ENDING THREAD ActionLigandMMFF

UNHANDLED EXCEPTION
1: no symbol (no line)
2: library_main +3020355 bytes (no line)
3: library_main +3027132 bytes (no line)
4: library_main +223720 bytes (no line)
5: library_main +3261207 bytes (no line)
6: library_main +3261371 bytes (no line)
7: BaseThreadInitThunk +36 bytes (no line)
8: RtlUnicodeStringToInteger +595 bytes (no line)
9: RtlUnicodeStringToInteger +542 bytes (no line)
IRC::run error, code = 5, desc = Remote connection closed
Exiting IRC::run

Bruno Kestemont Lv 1

May 09, 2016

reset new puzzle, added a lot of molecules (C or rings) through the protein then up to the water, wiggle. Here is the debug file:

version: 1
{
"build_id" : "20160506-3eea53df63-osx_x86-experimental"
"crash_id" : "378dab04-5b26-42b7-9edd-d5180a7f5ca0"
"current_actions" : "ToolBridgeAction\,ActionButtonBridge\,ActionGlobalMinimize"
"current_tool" : "Ligand\nDesign"
"file" : "core/kinematics/AtomTree.cc:668"
"machine_id" : "f9cb591c-b386-43c6-bdbc-b77533f67f7f"
"macro_id" : "-1"
"message" : "AtomTree::torsion_angle_dof_id: angle range error"
"player_id" : "447652"
"puzzle_id" : "2002355"
"puzzle_running_time" : "361"
"running_time" : "2953.21"
"timestamp" : "1462815021"
}
verify: 6cfb4d8470ad14fadaea16dd9fd1d1aa