Task 38613130
| Name | TYK2_A09_A05_r0_2-QUICO_ATM_OpenFF_TYK2-4-6-RND9479_0 |
| Workunit | 31565661 |
| Created | 16 Apr 2026, 16:16:41 UTC |
| Sent | 16 Apr 2026, 16:16:46 UTC |
| Report deadline | 21 Apr 2026, 16:16:46 UTC |
| Received | 17 Apr 2026, 8:51:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652093 |
| Run time | 4 hours 17 min 45 sec |
| CPU time | 4 hours 17 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 26,736.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.19 MB |
| Peak swap size | 24.99 GB |
| Peak disk usage | 3.55 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:28:54 (16164): wrapper (7.9.26016): starting
22:28:54 (16164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
22:28:55 (16164): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:28:55 (16164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\10\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\10\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:37:14 (8524): wrapper (7.9.26016): starting
07:37:14 (8524): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1522} normal block at 0x000001FA544970C0, 8 bytes long.
Data: < ET > 00 00 45 54 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001FA54495350, 1080 bytes long.
Data: < 4 > 84 34 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:43:26 (5960): wrapper (7.9.26016): starting
07:43:26 (5960): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:51:09 (5960): C:/Windows/system32/cmd.exe exited; CPU time 11691.171875
10:51:09 (5960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 196231921 bytes.
Dumping objects ->
{1610} normal block at 0x000002A203796050, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x000002A2037960C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1588} normal block at 0x000002A203796210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1577} normal block at 0x000002A203796280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1566} normal block at 0x000002A203795F70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1535} normal block at 0x000002A203780310, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1522} normal block at 0x000002A203796B90, 8 bytes long.
Data: < > 00 00 D6 03 A2 02 00 00
{305} normal block at 0x000002A203796AF0, 8 bytes long.
Data: < Vy > E0 56 79 03 A2 02 00 00
{296} normal block at 0x000002A203781920, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002A203796AA0, 16 bytes long.
Data: <8xy > 38 78 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002A203796A50, 16 bytes long.
Data: < xy > 10 78 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A2037909C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002A203797450, 16 bytes long.
Data: < wy > E8 77 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A203797400, 16 bytes long.
Data: < wy > C0 77 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A2037973B0, 16 bytes long.
Data: < wy > 98 77 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A203796F50, 16 bytes long.
Data: <pwy > 70 77 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A2037963D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002A203797360, 16 bytes long.
Data: <8 w > 38 C5 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A203790840, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002A203796E10, 16 bytes long.
Data: < w > 10 C5 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A203796F00, 16 bytes long.
Data: < w > E8 C4 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A203797310, 16 bytes long.
Data: < w > C0 C4 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A203796690, 16 bytes long.
Data: < w > 98 C4 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A203797180, 16 bytes long.
Data: <p w > 70 C4 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A203796780, 16 bytes long.
Data: <H w > 48 C4 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A203791200, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002A203796A00, 16 bytes long.
Data: < w > 20 C4 77 03 A2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A20377C420, 320 bytes long.
Data: < jy y > 00 6A 79 03 A2 02 00 00 00 12 79 03 A2 02 00 00
{275} normal block at 0x000002A2037972C0, 16 bytes long.
Data: <Pwy > 50 77 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A203797220, 16 bytes long.
Data: <(wy > 28 77 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A203790CC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002A203796EB0, 16 bytes long.
Data: < wy > 00 77 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A203791500, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002A203796730, 16 bytes long.
Data: <Hvy > 48 76 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A203797270, 16 bytes long.
Data: < vy > 20 76 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A203796640, 16 bytes long.
Data: < uy > F8 75 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A203796DC0, 16 bytes long.
Data: < uy > D0 75 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A2037974A0, 16 bytes long.
Data: < uy > A8 75 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A203797130, 16 bytes long.
Data: < uy > 80 75 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A203797040, 16 bytes long.
Data: < _y > E0 5F 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A203795FE0, 40 bytes long.
Data: <@py x > 40 70 79 03 A2 02 00 00 10 03 78 03 A2 02 00 00
{261} normal block at 0x000002A203796B40, 16 bytes long.
Data: <`uy > 60 75 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A203796870, 16 bytes long.
Data: <8uy > 38 75 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A2037914A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002A2037971D0, 16 bytes long.
Data: < uy > 10 75 79 03 A2 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A203797510, 992 bytes long.
Data: < qy y > D0 71 79 03 A2 02 00 00 A0 14 79 03 A2 02 00 00
{93} normal block at 0x000002A203791680, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002A20378DB10, 16 bytes long.
Data: < x > A0 02 78 03 A2 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002A2037802A0, 40 bytes long.
Data: < x y > 10 DB 78 03 A2 02 00 00 80 16 79 03 A2 02 00 00
{70} normal block at 0x000002A20378DCF0, 16 bytes long.
Data: < Q > 80 EA E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A20378D520, 16 bytes long.
Data: <@ Q > 40 E9 E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A20378DBB0, 16 bytes long.
Data: < W Q > F8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A20378DCA0, 16 bytes long.
Data: < W Q > D8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A20378DA70, 16 bytes long.
Data: <P Q > 50 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A20378DC50, 16 bytes long.
Data: <0 Q > 30 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A20378D110, 16 bytes long.
Data: < Q > E0 02 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A20378DD90, 16 bytes long.
Data: < Q > 10 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A20378D570, 16 bytes long.
Data: <p Q > 70 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A20378DE80, 16 bytes long.
Data: < Q > 18 C0 DB 51 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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