Task 38580391
| Name | JNK1_A27_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND4376_0 |
| Workunit | 31545223 |
| Created | 11 Dec 2025, 14:31:40 UTC |
| Sent | 11 Dec 2025, 14:31:45 UTC |
| Report deadline | 16 Dec 2025, 14:31:45 UTC |
| Received | 14 Dec 2025, 22:25:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 512671 |
| Run time | 7 hours 0 min 44 sec |
| CPU time | 4 hours 2 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,454.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.27 MB |
| Peak swap size | 9.82 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:14:24 (31212): wrapper (7.9.26016): starting
10:14:24 (31212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37_out_merged_nowater.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
10:14:26 (31212): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:14:26 (31212): 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\24\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\24\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.
17:23:37 (21948): wrapper (7.9.26016): starting
17:23:37 (21948): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\24\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 "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\openmm\openmm.py", line 19627, in deserialize
return XmlSerializer._deserializeState(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\openmm\openmm.py", line 19590, in _deserializeState
return _openmm.XmlSerializer__deserializeState(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Unknown property 'z' in node '
'
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 "C:\ProgramData\BOINC\slots\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\openmm_async_re.py", line 86, in update_state_of_replica
stateid = self.status[repl]['stateid_current']
^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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'
17:24:24 (21948): C:/Windows/system32/cmd.exe exited; CPU time 34.312500
17:24:24 (21948): app exit status: 0x16
17:24:24 (21948): 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: 755167 bytes.
Dumping objects ->
{1600} normal block at 0x0000028B0A1B3DA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x0000028B0A1B3E10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1578} normal block at 0x0000028B0A1B3CC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1567} normal block at 0x0000028B0A1B3D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x0000028B0A1B3FD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1525} normal block at 0x0000028B0A1A0400, 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) : {1512} normal block at 0x0000028B0A1B5A50, 8 bytes long.
Data: < u > 00 00 75 0A 8B 02 00 00
{309} normal block at 0x0000028B0A1B6680, 8 bytes long.
Data: < l > F0 6C 1B 0A 8B 02 00 00
{300} normal block at 0x0000028B0A19EFA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000028B0A1B5D70, 16 bytes long.
Data: < k > F8 6B 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000028B0A1B5D20, 16 bytes long.
Data: < k > D0 6B 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000028B0A1AFE70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000028B0A1B5EB0, 16 bytes long.
Data: < k > A8 6B 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000028B0A1B6220, 16 bytes long.
Data: < k > 80 6B 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028B0A1B5E60, 16 bytes long.
Data: <Xk > 58 6B 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028B0A1B6540, 16 bytes long.
Data: <0k > 30 6B 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000028B0A1B4120, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000028B0A1B5C30, 16 bytes long.
Data: <( > 28 00 1A 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028B0A1AF8D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000028B0A1B5B90, 16 bytes long.
Data: < > 00 00 1A 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028B0A1B67C0, 16 bytes long.
Data: < > D8 FF 19 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028B0A1B5BE0, 16 bytes long.
Data: < > B0 FF 19 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028B0A1B6630, 16 bytes long.
Data: < > 88 FF 19 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028B0A1B5AA0, 16 bytes long.
Data: <` > 60 FF 19 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028B0A1B5E10, 16 bytes long.
Data: <8 > 38 FF 19 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028B0A1B0170, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000028B0A1B5A00, 16 bytes long.
Data: < > 10 FF 19 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028B0A19FF10, 320 bytes long.
Data: < Z p > 00 5A 1B 0A 8B 02 00 00 70 01 1B 0A 8B 02 00 00
{279} normal block at 0x0000028B0A1B6590, 16 bytes long.
Data: < k > 10 6B 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028B0A1B64F0, 16 bytes long.
Data: < j > E8 6A 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028B0A1AFC90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000028B0A1B5B40, 16 bytes long.
Data: < j > C0 6A 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028B0A1B0350, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000028B0A1B6450, 16 bytes long.
Data: < j > 08 6A 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028B0A1B5DC0, 16 bytes long.
Data: < i > E0 69 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028B0A1B6400, 16 bytes long.
Data: < i > B8 69 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028B0A1B64A0, 16 bytes long.
Data: < i > 90 69 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028B0A1B66D0, 16 bytes long.
Data: <hi > 68 69 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028B0A1B6130, 16 bytes long.
Data: <@i > 40 69 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028B0A1B6860, 16 bytes long.
Data: < > > F0 3E 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028B0A1B3EF0, 40 bytes long.
Data: <`h > 60 68 1B 0A 8B 02 00 00 00 04 1A 0A 8B 02 00 00
{265} normal block at 0x0000028B0A1B5C80, 16 bytes long.
Data: < i > 20 69 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028B0A1B65E0, 16 bytes long.
Data: < h > F8 68 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028B0A1B00B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000028B0A1B63B0, 16 bytes long.
Data: < h > D0 68 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028B0A1B68D0, 992 bytes long.
Data: < c > B0 63 1B 0A 8B 02 00 00 B0 00 1B 0A 8B 02 00 00
{97} normal block at 0x0000028B0A1AFD50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000028B0A1ADF30, 16 bytes long.
Data: < B > E0 42 1B 0A 8B 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000028B0A1B42E0, 40 bytes long.
Data: <0 P > 30 DF 1A 0A 8B 02 00 00 50 FD 1A 0A 8B 02 00 00
{74} normal block at 0x0000028B0A1ADCB0, 16 bytes long.
Data: < > 80 EA DC 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000028B0A1ADC60, 16 bytes long.
Data: <@ > 40 E9 DC 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000028B0A1AD210, 16 bytes long.
Data: < W > F8 57 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000028B0A1AE0C0, 16 bytes long.
Data: < W > D8 57 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000028B0A1ADC10, 16 bytes long.
Data: <P > 50 04 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028B0A1AD990, 16 bytes long.
Data: <0 > 30 04 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028B0A1AD8A0, 16 bytes long.
Data: < > E0 02 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028B0A1ADFD0, 16 bytes long.
Data: < > 10 04 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028B0A1ADAD0, 16 bytes long.
Data: <p > 70 04 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028B0A1ADEE0, 16 bytes long.
Data: < > 18 C0 D7 82 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra