Task 38608518
| Name | tnks2_A01_A11_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND3591_0 |
| Workunit | 31561806 |
| Created | 14 Apr 2026, 16:44:38 UTC |
| Sent | 14 Apr 2026, 16:44:43 UTC |
| Report deadline | 19 Apr 2026, 16:44:43 UTC |
| Received | 15 Apr 2026, 23:13:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 1 (0x00000001) Unknown error code |
| Computer ID | 645990 |
| Run time | 6 min 13 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,075.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 450.68 MB |
| Peak swap size | 5.00 GB |
| Peak disk usage | 4.35 GB |
Stderr output
<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
Incorrect function.
(0x1) - exit code 1 (0x1)</message>
<stderr_txt>
10:37:03 (9248): wrapper (7.9.26016): starting
10:37:03 (9248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
10:37:04 (9248): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:37:04 (9248): 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\0\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\0\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) : {3835163} normal block at 0x00000173E74576D0, 8 bytes long.
Data: < s > 00 00 DE E8 73 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x00000173E8DD1F60, 1080 bytes long.
Data: < ( > 1C 0F 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000173E7461210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:33:03 (17304): wrapper (7.9.26016): starting
12:33:03 (17304): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x0000026F6FFC5A00, 8 bytes long.
Data: < oo > 00 00 F8 6F 6F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000026F71B688D0, 1080 bytes long.
Data: < ] t > D8 5D 00 00 CD CD CD CD 74 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000026F6FFD0D40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:37:25 (1976): wrapper (7.9.26016): starting
13:37:25 (1976): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x000001FC289E5CF0, 8 bytes long.
Data: < G* > 00 00 47 2A FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x000001FC2A596910, 1080 bytes long.
Data: < T > 04 08 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001FC289EF900, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:20:23 (2008): wrapper (7.9.26016): starting
14:20:23 (2008): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x000002CCC36259B0, 8 bytes long.
Data: < ` > 00 00 60 C3 CC 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x000002CCC51B6910, 1080 bytes long.
Data: <$3 > 24 33 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002CCC362F8E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:33:32 (2416): wrapper (7.9.26016): starting
17:33:32 (2416): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x000001BAF5B77140, 8 bytes long.
Data: < V > 00 00 56 F7 BA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x000001BAF7842590, 1080 bytes long.
Data: < ^ > 88 5E 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BAF5B80BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:12:22 (14084): wrapper (7.9.26016): starting
18:12:22 (14084): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x0000024050E46E60, 8 bytes long.
Data: < P@ > 00 00 E1 50 40 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000024052BB9150, 1080 bytes long.
Data: < \ 8 > B0 5C 00 00 CD CD CD CD 38 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000024050E51210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:54:40 (19596): wrapper (7.9.26016): starting
10:54:40 (19596): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x00000143206E5E10, 8 bytes long.
Data: < "C > 00 00 1C 22 43 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000014322338A80, 1080 bytes long.
Data: < 0 8 > 94 30 00 00 CD CD CD CD 38 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000143206EF930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:09:03 (20352): wrapper (7.9.26016): starting
12:09:03 (20352): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x00000224420A6EF0, 8 bytes long.
Data: < B$ > 00 00 06 42 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x000002244218EAF0, 1080 bytes long.
Data: <l T > 6C 11 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000224420B0B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:58:29 (17304): wrapper (7.9.26016): starting
13:58:29 (17304): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x0000020F0C855EE0, 8 bytes long.
Data: < # > 00 00 23 0E 0F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000020F0E4B8A80, 1080 bytes long.
Data: <L h > 4C 20 00 00 CD CD CD CD 68 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020F0C85F910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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