Task 38685739
| Name | test_476-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND4882_1 |
| Workunit | 31627150 |
| Created | 27 Oct 2026, 22:39:09 UTC |
| Sent | 27 Oct 2026, 22:39:16 UTC |
| Report deadline | 1 Nov 2026, 22:39:16 UTC |
| Received | 27 Oct 2026, 23:02:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 20 min 57 sec |
| CPU time | 19 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,390.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 656.32 MB |
| Peak swap size | 5.17 GB |
| Peak disk usage | 3.90 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:38:53 (24224): wrapper (7.9.26016): starting
15:38:53 (24224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
15:38:55 (24224): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:38:55 (24224): 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\12\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\12\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.
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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
15:58:33 (24224): C:/Windows/system32/cmd.exe exited; CPU time 1140.734375
15:58:33 (24224): app exit status: 0x16
15:58:33 (24224): 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: 21445123 bytes.
Dumping objects ->
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{3835192} normal block at 0x000001C7C3564860, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001C7C3564780, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x000001C7C3564B70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001C7C3564710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x000001C7C519B590, 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) : {3835115} normal block at 0x000001C7C355FD90, 8 bytes long.
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Data: <p ÅÇ > 70 1E 1F C5 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C7C3560EE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{295} normal block at 0x000001C7C355F0C0, 32 bytes long.
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{293} normal block at 0x000001C7C3565CE0, 16 bytes long.
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{292} normal block at 0x000001C7C3565EC0, 16 bytes long.
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{291} normal block at 0x000001C7C3566000, 16 bytes long.
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{290} normal block at 0x000001C7C3564630, 48 bytes long.
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{288} normal block at 0x000001C7C355ED00, 32 bytes long.
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{287} normal block at 0x000001C7C3565600, 16 bytes long.
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{285} normal block at 0x000001C7C35659C0, 16 bytes long.
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{284} normal block at 0x000001C7C35661E0, 16 bytes long.
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{283} normal block at 0x000001C7C35662D0, 16 bytes long.
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{282} normal block at 0x000001C7C3565A60, 16 bytes long.
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{281} normal block at 0x000001C7C3565C90, 16 bytes long.
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{280} normal block at 0x000001C7C355F060, 32 bytes long.
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{279} normal block at 0x000001C7C35655B0, 16 bytes long.
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{278} normal block at 0x000001C7C3558DC0, 320 bytes long.
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{277} normal block at 0x000001C7C3566140, 16 bytes long.
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{276} normal block at 0x000001C7C3566190, 16 bytes long.
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{275} normal block at 0x000001C7C355F120, 32 bytes long.
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{271} normal block at 0x000001C7C35656A0, 16 bytes long.
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{270} normal block at 0x000001C7C3565560, 16 bytes long.
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{269} normal block at 0x000001C7C3565A10, 16 bytes long.
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{268} normal block at 0x000001C7C3565FB0, 16 bytes long.
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{267} normal block at 0x000001C7C355FBB0, 16 bytes long.
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{265} normal block at 0x000001C7C355FB60, 16 bytes long.
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{264} normal block at 0x000001C7C35644E0, 40 bytes long.
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{263} normal block at 0x000001C7C355F8E0, 16 bytes long.
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{262} normal block at 0x000001C7C355F7F0, 16 bytes long.
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{261} normal block at 0x000001C7C355F180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001C7C355F700, 16 bytes long.
Data: < PVÃÇ > A0 50 56 C3 C7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C7C35650A0, 992 bytes long.
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{95} normal block at 0x000001C7C355F1E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001C7C355F840, 16 bytes long.
Data: <ðÀTÃÇ > F0 C0 54 C3 C7 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C7C354C0F0, 40 bytes long.
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{72} normal block at 0x000001C7C355FCA0, 16 bytes long.
Data: < ê t÷ > 80 EA 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C7C355FE80, 16 bytes long.
Data: <@é t÷ > 40 E9 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C7C355FFC0, 16 bytes long.
Data: <øW t÷ > F8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C7C355F750, 16 bytes long.
Data: <ØW t÷ > D8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C7C355FF70, 16 bytes long.
Data: <P t÷ > 50 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C7C355FD40, 16 bytes long.
Data: <0 t÷ > 30 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C7C355F570, 16 bytes long.
Data: <à t÷ > E0 02 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C7C355FA20, 16 bytes long.
Data: < t÷ > 10 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C7C355F980, 16 bytes long.
Data: <p t÷ > 70 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C7C35601A0, 16 bytes long.
Data: < À t÷ > 18 C0 0D 74 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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