Task 38582136
| Name | PFKFB3_A25_A05_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1993_0 |
| Workunit | 31546498 |
| Created | 12 Dec 2025, 21:50:56 UTC |
| Sent | 12 Dec 2025, 21:50:56 UTC |
| Report deadline | 17 Dec 2025, 21:50:56 UTC |
| Received | 13 Dec 2025, 7:24:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632099 |
| Run time | 2 hours 8 min 16 sec |
| CPU time | 2 hours 8 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,034.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 792.41 MB |
| Peak swap size | 13.06 GB |
| Peak disk usage | 3.32 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
06:16:31 (14224): wrapper (7.9.26016): starting
06:16:31 (14224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
06:16:33 (14224): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:16:33 (14224): 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\3\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\3\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.
08:26:51 (15960): wrapper (7.9.26016): starting
08:26:51 (15960): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\3\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\openmm\openmm.py", line 19627, in deserialize
return XmlSerializer._deserializeState(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\3\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\3\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'
08:27:07 (15960): C:/Windows/system32/cmd.exe exited; CPU time 9.406250
08:27:07 (15960): app exit status: 0x16
08:27:07 (15960): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 bytes in 8 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: 203210 bytes.
Dumping objects ->
{3850012} normal block at 0x000002040F5C0DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850001} normal block at 0x000002040F5C0C30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849990} normal block at 0x000002040F5C08B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849979} normal block at 0x000002040F5C0FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849968} normal block at 0x000002040F5C1480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849937} normal block at 0x000002040F670570, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849926} normal block at 0x000002040F5E0570, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3849923} normal block at 0x000002040D9DB5C0, 8 bytes long.
Data: < ” > 00 00 94 0D 04 02 00 00
{3849281} normal block at 0x000002040F5E0730, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848654} normal block at 0x000002040D9DBC00, 8 bytes long.
Data: <ÀÏl > C0 CF 6C 0F 04 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002040D9E6240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002040D9D03E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000002040D9E7A50, 16 bytes long.
Data: <¨†ž > A8 86 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002040D9E8090, 16 bytes long.
Data: < †ž > 80 86 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002040D9E1C20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000002040D9E7500, 16 bytes long.
Data: <X†ž > 58 86 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002040D9E7E60, 16 bytes long.
Data: <0†ž > 30 86 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002040D9E7A00, 16 bytes long.
Data: < †ž > 08 86 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002040D9E82C0, 16 bytes long.
Data: <à…ž > E0 85 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002040D9E05A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000002040D9E7910, 16 bytes long.
Data: < > 18 10 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002040D9E2040, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000002040D9E7FF0, 16 bytes long.
Data: <ð > F0 0F 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002040D9E8220, 16 bytes long.
Data: <È > C8 0F 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002040D9E74B0, 16 bytes long.
Data: <  > A0 0F 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002040D9E7AF0, 16 bytes long.
Data: <x > 78 0F 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002040D9E7820, 16 bytes long.
Data: <P > 50 0F 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002040D9E7C30, 16 bytes long.
Data: <( > 28 0F 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002040D9E1DA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000002040D9E7C80, 16 bytes long.
Data: < > 00 0F 9D 0D 04 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002040D9D0F00, 320 bytes long.
Data: < |ž   ž > 80 7C 9E 0D 04 02 00 00 A0 1D 9E 0D 04 02 00 00
{281} normal block at 0x000002040D9E75F0, 16 bytes long.
Data: <À…ž > C0 85 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002040D9E80E0, 16 bytes long.
Data: < …ž > 98 85 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002040D9E19E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000002040D9E7DC0, 16 bytes long.
Data: <p…ž > 70 85 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002040D9E1F20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000002040D9E78C0, 16 bytes long.
Data: <¸„ž > B8 84 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002040D9E8040, 16 bytes long.
Data: < „ž > 90 84 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002040D9E79B0, 16 bytes long.
Data: <h„ž > 68 84 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002040D9E7780, 16 bytes long.
Data: <@„ž > 40 84 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002040D9E7F00, 16 bytes long.
Data: < „ž > 18 84 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002040D9E8270, 16 bytes long.
Data: <ðƒž > F0 83 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002040D9E7D70, 16 bytes long.
Data: <À ž > C0 04 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002040D9E04C0, 40 bytes long.
Data: <p}ž p g > 70 7D 9E 0D 04 02 00 00 70 05 67 0F 04 02 00 00
{267} normal block at 0x000002040D9E7730, 16 bytes long.
Data: <Ѓž > D0 83 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002040D9E76E0, 16 bytes long.
Data: <¨ƒž > A8 83 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002040D9E1E00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000002040D9E7FA0, 16 bytes long.
Data: < ƒž > 80 83 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002040D9E8380, 992 bytes long.
Data: <  ž ž > A0 7F 9E 0D 04 02 00 00 00 1E 9E 0D 04 02 00 00
{99} normal block at 0x000002040D9E1A40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000002040D9DB610, 16 bytes long.
Data: <P ž > 50 04 9E 0D 04 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000002040D9E0450, 40 bytes long.
Data: < ¶ @ ž > 10 B6 9D 0D 04 02 00 00 40 1A 9E 0D 04 02 00 00
{76} normal block at 0x000002040D9DB750, 16 bytes long.
Data: < ê‘c÷ > 80 EA 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002040D9DC100, 16 bytes long.
Data: <@é‘c÷ > 40 E9 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002040D9DB930, 16 bytes long.
Data: <øWŽc÷ > F8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002040D9DBBB0, 16 bytes long.
Data: <ØWŽc÷ > D8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002040D9DB520, 16 bytes long.
Data: <P Žc÷ > 50 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002040D9DB430, 16 bytes long.
Data: <0 Žc÷ > 30 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002040D9DB700, 16 bytes long.
Data: <à Žc÷ > E0 02 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002040D9DB4D0, 16 bytes long.
Data: < Žc÷ > 10 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002040D9DB840, 16 bytes long.
Data: <p Žc÷ > 70 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002040D9DB480, 16 bytes long.
Data: < ÀŒc÷ > 18 C0 8C 63 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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