Task 38584154
| Name | JNK1_A01_A04_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2069_2 |
| Workunit | 31545127 |
| Created | 16 Dec 2025, 14:25:08 UTC |
| Sent | 16 Dec 2025, 14:25:12 UTC |
| Report deadline | 21 Dec 2025, 14:25:12 UTC |
| Received | 17 Dec 2025, 16:40:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Cancelled by server |
| Exit status | 202 (0x000000CA) EXIT_ABORTED_BY_PROJECT |
| Computer ID | 632242 |
| Run time | 18 hours 48 min 46 sec |
| CPU time | 18 hours 44 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,744.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.06 MB |
| Peak swap size | 6.91 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
01:33:00 (40624): wrapper (7.9.26016): starting
01:33:00 (40624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04_equil.pdb
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04_mdlambda.pdb
QB_A01_A04_min.pdb
QB_A01_A04_npt.pdb
QB_A01_A04_out_merged_nowater.pdb
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
QB_A01_A04_therm.pdb
run.bat
run.sh
01:33:03 (40624): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:33:03 (40624): 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) : {3835183} normal block at 0x000001EEFDC3A7E0, 8 bytes long.
Data: < > 00 00 1B FE EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833980} normal block at 0x000001EEFFAE5670, 1080 bytes long.
Data: <D_ > 44 5F 01 00 CD CD CD CD 8C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001EEFDC327A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:33:40 (89284): wrapper (7.9.26016): starting
02:33:40 (89284): 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) : {1518} normal block at 0x0000019171AA7A70, 8 bytes long.
Data: < q > 00 00 D8 71 91 01 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000019171AA6FB0, 1080 bytes long.
Data: < > F4 0C 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:30:37 (80588): wrapper (7.9.26016): starting
12:30:37 (80588): 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) : {1518} normal block at 0x000002854CCF6E80, 8 bytes long.
Data: < 3M > 00 00 33 4D 85 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000002854CCF6410, 1080 bytes long.
Data: < ^ > 20 5E 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:12:42 (45768): wrapper (7.9.26016): starting
15:12:42 (45768): 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) : {1518} normal block at 0x000001ED65966C40, 8 bytes long.
Data: < e > 00 00 E2 65 ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000001ED65966400, 1080 bytes long.
Data: <HV > 48 56 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:44:39 (89796): wrapper (7.9.26016): starting
15:44:39 (89796): 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) : {1518} normal block at 0x000001FC984B69C0, 8 bytes long.
Data: < > 00 00 95 98 FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000001FC984B7C10, 1080 bytes long.
Data: <DP > 44 50 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:03:39 (74320): wrapper (7.9.26016): starting
19:03:39 (74320): 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) : {1518} normal block at 0x0000021879E88370, 8 bytes long.
Data: < $z > 00 00 24 7A 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000021879E888A0, 1080 bytes long.
Data: <h) > 68 29 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:53:46 (55680): wrapper (7.9.26016): starting
19:53:46 (55680): 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) : {1518} normal block at 0x000001D2F9F76C90, 8 bytes long.
Data: < < > 00 00 3C FA D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000001D2F9F77C10, 1080 bytes long.
Data: < v \ > 18 76 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
21:55:05 (92208): wrapper (7.9.26016): starting
21:55:05 (92208): 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) : {1518} normal block at 0x0000021D50336D40, 8 bytes long.
Data: < aP > 00 00 61 50 1D 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000021D50337C20, 1080 bytes long.
Data: <0j > 30 6A 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
00:40:06 (72476): wrapper (7.9.26016): starting
00:40:06 (72476): 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) : {1518} normal block at 0x000001863C0B70A0, 8 bytes long.
Data: < < > 00 00 05 3C 86 01 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000001863C0B6400, 1080 bytes long.
Data: <8 > 38 C6 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
01:39:52 (93588): wrapper (7.9.26016): starting
01:39:52 (93588): 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) : {1518} normal block at 0x0000020336B177D0, 8 bytes long.
Data: < 7 > 00 00 0D 37 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000020336B16400, 1080 bytes long.
Data: <$] > 24 5D 01 00 CD CD CD CD B4 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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