Task 38617612
| Name | TYK2_A04_A05_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND2198_4 |
| Workunit | 31566317 |
| Created | 18 Apr 2026, 5:53:16 UTC |
| Sent | 18 Apr 2026, 5:53:57 UTC |
| Report deadline | 23 Apr 2026, 5:53:57 UTC |
| Received | 19 Apr 2026, 4:49:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651720 |
| Run time | 11 hours 19 min 35 sec |
| CPU time | 11 hours 15 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,951.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 617.34 MB |
| Peak swap size | 5.30 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:56:41 (16020): wrapper (7.9.26016): starting
14:56:41 (16020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
14:56:42 (16020): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:56:42 (16020): 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\7\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\7\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835224} normal block at 0x00000245390AD390, 8 bytes long.
Data: < 9E > 00 00 08 39 45 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834024} normal block at 0x000002453B106140, 1080 bytes long.
Data: <0: > 30 3A 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002453909F500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:39:18 (7360): wrapper (7.9.26016): starting
23:39:18 (7360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\7\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x0000019F21645490, 8 bytes long.
Data: < `! > 00 00 60 21 9F 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000019F21646870, 1080 bytes long.
Data: < < > 98 3C 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
10:55:01 (16548): wrapper (7.9.26016): starting
10:55:01 (16548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\7\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
13:46:50 (16548): C:/Windows/system32/cmd.exe exited; CPU time 10262.906250
13:46:50 (16548): 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: 155927224 bytes.
Dumping objects ->
{1585} normal block at 0x000002678DB44F10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000002678DB44AB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000002678DB44E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x000002678DB44DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x000002678DB44B90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x000002678DB31730, 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) : {1497} normal block at 0x000002678DB45AD0, 8 bytes long.
Data: < H g > 00 00 48 8F 67 02 00 00
{298} normal block at 0x000002678DB461B0, 8 bytes long.
Data: <ph g > 70 68 B4 8D 67 02 00 00
{289} normal block at 0x000002678DB326A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000002678DB45580, 16 bytes long.
Data: <xg g > 78 67 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002678DB462A0, 16 bytes long.
Data: <Pg g > 50 67 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002678DB40A80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000002678DB45DA0, 16 bytes long.
Data: <(g g > 28 67 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002678DB45F80, 16 bytes long.
Data: < g g > 00 67 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002678DB463E0, 16 bytes long.
Data: < f g > D8 66 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002678DB459E0, 16 bytes long.
Data: < f g > B0 66 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002678DB44CE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000002678DB454E0, 16 bytes long.
Data: < g > C8 16 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002678DB40D80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000002678DB458F0, 16 bytes long.
Data: < g > A0 16 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002678DB45C60, 16 bytes long.
Data: <x g > 78 16 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002678DB457B0, 16 bytes long.
Data: <P g > 50 16 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002678DB46250, 16 bytes long.
Data: <( g > 28 16 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002678DB45F30, 16 bytes long.
Data: < g > 00 16 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002678DB45D50, 16 bytes long.
Data: < g > D8 15 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002678DB408A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000002678DB45C10, 16 bytes long.
Data: < g > B0 15 B3 8D 67 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002678DB315B0, 320 bytes long.
Data: < \ g g > 10 5C B4 8D 67 02 00 00 A0 08 B4 8D 67 02 00 00
{268} normal block at 0x000002678DB45760, 16 bytes long.
Data: < f g > 90 66 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002678DB45530, 16 bytes long.
Data: <hf g > 68 66 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002678DB406C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000002678DB462F0, 16 bytes long.
Data: <@f g > 40 66 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002678DB40D20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000002678DB46200, 16 bytes long.
Data: < e g > 88 65 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002678DB45E90, 16 bytes long.
Data: <`e g > 60 65 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002678DB46390, 16 bytes long.
Data: <8e g > 38 65 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002678DB45FD0, 16 bytes long.
Data: < e g > 10 65 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002678DB46160, 16 bytes long.
Data: < d g > E8 64 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002678DB46110, 16 bytes long.
Data: < d g > C0 64 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002678DB460C0, 16 bytes long.
Data: < N g > A0 4E B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002678DB44EA0, 40 bytes long.
Data: < ` g 0 g > C0 60 B4 8D 67 02 00 00 30 17 B3 8D 67 02 00 00
{254} normal block at 0x000002678DB46070, 16 bytes long.
Data: < d g > A0 64 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002678DB46020, 16 bytes long.
Data: <xd g > 78 64 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002678DB40A20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000002678DB45A80, 16 bytes long.
Data: <Pd g > 50 64 B4 8D 67 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002678DB46450, 992 bytes long.
Data: < Z g g > 80 5A B4 8D 67 02 00 00 20 0A B4 8D 67 02 00 00
{86} normal block at 0x000002678DB40900, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000002678DB3DA10, 16 bytes long.
Data: <P g > 50 C7 B2 8D 67 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002678DB2C750, 40 bytes long.
Data: < g g > 10 DA B3 8D 67 02 00 00 00 09 B4 8D 67 02 00 00
{61} normal block at 0x000002678DB3D5B0, 16 bytes long.
Data: < K > 80 EA 4B D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002678DB3DD30, 16 bytes long.
Data: <@ K > 40 E9 4B D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002678DB3D380, 16 bytes long.
Data: < WH > F8 57 48 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002678DB3D970, 16 bytes long.
Data: < WH > D8 57 48 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002678DB3DAB0, 16 bytes long.
Data: <P H > 50 04 48 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002678DB3D330, 16 bytes long.
Data: <0 H > 30 04 48 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002678DB3CFC0, 16 bytes long.
Data: < H > E0 02 48 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002678DB3DE20, 16 bytes long.
Data: < H > 10 04 48 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002678DB3D420, 16 bytes long.
Data: <p H > 70 04 48 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002678DB3DB00, 16 bytes long.
Data: < F > 18 C0 46 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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