Task 38595600
| Name | p38_A33_A19_r0_4-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND8596_0 |
| Workunit | 31551984 |
| Created | 11 Feb 2026, 7:41:16 UTC |
| Sent | 11 Feb 2026, 7:41:20 UTC |
| Report deadline | 16 Feb 2026, 7:41:20 UTC |
| Received | 14 Feb 2026, 14:33:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646868 |
| Run time | 1 days 21 hours 10 min 53 sec |
| CPU time | 1 days 21 hours 6 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,746.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 707.75 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 3.20 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:45:42 (17340): wrapper (7.9.26016): starting
10:45:42 (17340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A19_0.pdb
QB_A33_A19_0.xml
QB_A33_A19_equil.pdb
QB_A33_A19.inpcrd
QB_A33_A19_input.yaml
QB_A33_A19_mdlambda.pdb
QB_A33_A19_min.pdb
QB_A33_A19_npt.pdb
QB_A33_A19.pdb
QB_A33_A19.prmtop
QB_A33_A19_sys.xml
QB_A33_A19_therm.pdb
run.bat
run.sh
10:45:43 (17340): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:45:43 (17340): 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 'E:\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 'E:\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.
08:38:57 (16172): wrapper (7.9.26016): starting
08:38:57 (16172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000002B9197F6870, 8 bytes long.
Data: < > 00 00 C9 19 B9 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002B9197F7890, 1080 bytes long.
Data: <D? > 44 3F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
11:34:13 (7716): wrapper (7.9.26016): starting
11:34:13 (7716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
09:17:18 (17084): wrapper (7.9.26016): starting
09:17:18 (17084): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000021DA3A871D0, 8 bytes long.
Data: < > 00 00 E9 A3 1D 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021DA3A87890, 1080 bytes long.
Data: < B > D4 42 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
13:15:07 (22864): wrapper (7.9.26016): starting
13:15:07 (22864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000023661E86640, 8 bytes long.
Data: < /b6 > 00 00 2F 62 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000023661E87890, 1080 bytes long.
Data: < V > 20 56 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:50:56 (2304): wrapper (7.9.26016): starting
15:50:56 (2304): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
11:04:35 (17348): wrapper (7.9.26016): starting
11:04:35 (17348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000001D5BBA57190, 8 bytes long.
Data: < > 00 00 F1 BB D5 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001D5BBA57850, 1080 bytes long.
Data: < C > DC 43 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
Object dump complete.
14:47:54 (22572): wrapper (7.9.26016): starting
14:47:54 (22572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000002681B246EC0, 8 bytes long.
Data: < h > 00 00 1B 1B 68 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002681B247850, 1080 bytes long.
Data: <`, > 60 2C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
17:31:08 (23516): wrapper (7.9.26016): starting
17:31:08 (23516): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 432, in __init__
replica = OMMReplicaATM(i, self.basename, self.service_worker, self.logger, self.keywords)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19618, in deserialize
raise ValueError("Invalid input string")
ValueError: Invalid input string
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "E:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 86, in update_state_of_replica
stateid = self.status[repl]['stateid_current']
^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
return object.__getattribute__(self,name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'status'
17:31:21 (23516): C:/Windows/system32/cmd.exe exited; CPU time 8.156250
17:31:21 (23516): app exit status: 0x16
17:31:21 (23516): called boinc_finish(195)
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: 271442 bytes.
Dumping objects ->
{1550} normal block at 0x00000154911CEFA0, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x00000154911CF240, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x00000154911CF470, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x00000154911CF1D0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x00000154911CF390, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x00000154911D1E50, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1462} normal block at 0x00000154911D67E0, 8 bytes long.
Data: < N T > 00 00 4E 91 54 01 00 00
{306} normal block at 0x00000154911D7190, 8 bytes long.
Data: <Px T > 50 78 1D 91 54 01 00 00
{297} normal block at 0x00000154911C7EC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000154911D65B0, 16 bytes long.
Data: <Xw T > 58 77 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000154911D6D30, 16 bytes long.
Data: <0w T > 30 77 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000154911D2D00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000154911D6510, 16 bytes long.
Data: < w T > 08 77 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000154911D6790, 16 bytes long.
Data: < v T > E0 76 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000154911D6830, 16 bytes long.
Data: < v T > B8 76 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000154911D6740, 16 bytes long.
Data: < v T > 90 76 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000154911CF400, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000154911D6470, 16 bytes long.
Data: < T > B8 E8 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000154911D2E20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000154911D72D0, 16 bytes long.
Data: < T > 90 E8 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000154911D6F60, 16 bytes long.
Data: <h T > 68 E8 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000154911D6920, 16 bytes long.
Data: <@ T > 40 E8 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000154911D7230, 16 bytes long.
Data: < T > 18 E8 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000154911D6EC0, 16 bytes long.
Data: < T > F0 E7 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000154911D71E0, 16 bytes long.
Data: < T > C8 E7 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000154911D2C40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000154911D6E20, 16 bytes long.
Data: < T > A0 E7 1B 91 54 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000154911BE7A0, 320 bytes long.
Data: < n T @, T > 20 6E 1D 91 54 01 00 00 40 2C 1D 91 54 01 00 00
{276} normal block at 0x00000154911D73C0, 16 bytes long.
Data: <pv T > 70 76 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000154911D6C90, 16 bytes long.
Data: <Hv T > 48 76 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000154911D2AC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000154911D6560, 16 bytes long.
Data: < v T > 20 76 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000154911D2400, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000154911D7140, 16 bytes long.
Data: <hu T > 68 75 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000154911D68D0, 16 bytes long.
Data: <@u T > 40 75 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000154911D6FB0, 16 bytes long.
Data: < u T > 18 75 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000154911D70F0, 16 bytes long.
Data: < t T > F0 74 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000154911D7280, 16 bytes long.
Data: < t T > C8 74 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000154911D6C40, 16 bytes long.
Data: < t T > A0 74 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000154911D7320, 16 bytes long.
Data: <` T > 60 F1 1C 91 54 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000154911CF160, 40 bytes long.
Data: < s T P T > 20 73 1D 91 54 01 00 00 50 1E 1D 91 54 01 00 00
{262} normal block at 0x00000154911D7370, 16 bytes long.
Data: < t T > 80 74 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000154911D70A0, 16 bytes long.
Data: <Xt T > 58 74 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000154911D22E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000154911D64C0, 16 bytes long.
Data: <0t T > 30 74 1D 91 54 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000154911D7430, 992 bytes long.
Data: < d T " T > C0 64 1D 91 54 01 00 00 E0 22 1D 91 54 01 00 00
{94} normal block at 0x00000154911D2760, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000154911CD300, 16 bytes long.
Data: < T > C0 EE 1C 91 54 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000154911CEEC0, 40 bytes long.
Data: < T `' T > 00 D3 1C 91 54 01 00 00 60 27 1D 91 54 01 00 00
{71} normal block at 0x00000154911CD760, 16 bytes long.
Data: < d8 > 80 EA 64 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000154911CD940, 16 bytes long.
Data: <@ d8 > 40 E9 64 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000154911CD800, 16 bytes long.
Data: < Wa8 > F8 57 61 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000154911CD8A0, 16 bytes long.
Data: < Wa8 > D8 57 61 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000154911CD850, 16 bytes long.
Data: <P a8 > 50 04 61 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000154911CD6C0, 16 bytes long.
Data: <0 a8 > 30 04 61 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000154911CD9E0, 16 bytes long.
Data: < a8 > E0 02 61 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000154911CD990, 16 bytes long.
Data: < a8 > 10 04 61 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000154911CDA80, 16 bytes long.
Data: <p a8 > 70 04 61 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000154911CD7B0, 16 bytes long.
Data: < _8 > 18 C0 5F 38 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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