Task 38644848
| Name | shp2_A08_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5584_5 |
| Workunit | 31589633 |
| Created | 10 May 2026, 4:30:09 UTC |
| Sent | 10 May 2026, 4:30:14 UTC |
| Report deadline | 15 May 2026, 4:30:14 UTC |
| Received | 10 May 2026, 4:36:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648535 |
| Run time | 3 min 45 sec |
| CPU time | 2 min 53 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,245.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 937.30 MB |
| Peak swap size | 10.14 GB |
| Peak disk usage | 2.81 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>
06:31:02 (23028): wrapper (7.9.26016): starting
06:31:02 (23028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
06:31:04 (23028): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:31:04 (23028): 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.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
06:34:01 (23028): C:/Windows/system32/cmd.exe exited; CPU time 173.218750
06:34:01 (23028): app exit status: 0x16
06:34:01 (23028): 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: 3808419 bytes.
Dumping objects ->
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{3835223} normal block at 0x0000026C646D27D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000026C646D2AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835201} normal block at 0x0000026C646D1CE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x0000026C646D1E30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835159} normal block at 0x0000026C6477D110, 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) : {3835146} normal block at 0x0000026C62C09620, 8 bytes long.
Data: < Wdl > 00 00 57 64 6C 02 00 00
{3833949} normal block at 0x0000026C62C094E0, 8 bytes long.
Data: < 8‚dl > 90 38 82 64 6C 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000026C62C12E70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026C62BFA880, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x0000026C62C0EF70, 32 bytes long.
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{287} normal block at 0x0000026C62C14360, 16 bytes long.
Data: <(_Ábl > 28 5F C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026C62C14310, 16 bytes long.
Data: < _Ábl > 00 5F C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
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Data: <Ø^Ábl > D8 5E C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
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Data: <°^Ábl > B0 5E C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026C62C0D8F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000026C62C14590, 16 bytes long.
Data: <(]¿bl > 28 5D BF 62 6C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026C62C0F030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000026C62C14770, 16 bytes long.
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{278} normal block at 0x0000026C62C14220, 16 bytes long.
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{277} normal block at 0x0000026C62C14900, 16 bytes long.
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{276} normal block at 0x0000026C62C141D0, 16 bytes long.
Data: < \¿bl > 88 5C BF 62 6C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026C62C149A0, 16 bytes long.
Data: <`\¿bl > 60 5C BF 62 6C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026C62C14B30, 16 bytes long.
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{273} normal block at 0x0000026C62C0FBD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000026C62C14810, 16 bytes long.
Data: < \¿bl > 10 5C BF 62 6C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026C62BF5C10, 320 bytes long.
Data: < HÁbl ÐûÀbl > 10 48 C1 62 6C 02 00 00 D0 FB C0 62 6C 02 00 00
{270} normal block at 0x0000026C62C140E0, 16 bytes long.
Data: < ^Ábl > 90 5E C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
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Data: <h^Ábl > 68 5E C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026C62C0F5D0, 32 bytes long.
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{267} normal block at 0x0000026C62C147C0, 16 bytes long.
Data: <@^Ábl > 40 5E C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026C62C0EDF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000026C62C13FA0, 16 bytes long.
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{264} normal block at 0x0000026C62C13F00, 16 bytes long.
Data: <`]Ábl > 60 5D C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026C62C14130, 16 bytes long.
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{262} normal block at 0x0000026C62C14450, 16 bytes long.
Data: < ]Ábl > 10 5D C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026C62C13EB0, 16 bytes long.
Data: <è\Ábl > E8 5C C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026C62C14AE0, 16 bytes long.
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{258} normal block at 0x0000026C62C13D20, 16 bytes long.
Data: < ÛÀbl > 20 DB C0 62 6C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026C62C0DB20, 40 bytes long.
Data: < =Ábl Ñwdl > 20 3D C1 62 6C 02 00 00 10 D1 77 64 6C 02 00 00
{256} normal block at 0x0000026C62C13CD0, 16 bytes long.
Data: < \Ábl > A0 5C C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026C62C14A90, 16 bytes long.
Data: <x\Ábl > 78 5C C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000026C62C0F750, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000026C62C13E10, 16 bytes long.
Data: <P\Ábl > 50 5C C1 62 6C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000026C62C15C50, 992 bytes long.
Data: < >Ábl P÷Àbl > 10 3E C1 62 6C 02 00 00 50 F7 C0 62 6C 02 00 00
{88} normal block at 0x0000026C62C0F4B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000026C62C09440, 16 bytes long.
Data: < ÞÀbl > A0 DE C0 62 6C 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000026C62C0DEA0, 40 bytes long.
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{64} normal block at 0x0000026C62C09210, 16 bytes long.
Data: <@é9 ÷ > 40 E9 39 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026C62C090D0, 16 bytes long.
Data: <øW6 ÷ > F8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026C62C08B80, 16 bytes long.
Data: <ØW6 ÷ > D8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026C62C08C20, 16 bytes long.
Data: <P 6 ÷ > 50 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026C62C09800, 16 bytes long.
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{59} normal block at 0x0000026C62C09030, 16 bytes long.
Data: <à 6 ÷ > E0 02 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000026C62C09080, 16 bytes long.
Data: < 6 ÷ > 10 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000026C62C09990, 16 bytes long.
Data: <p 6 ÷ > 70 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000026C62C08FE0, 16 bytes long.
Data: < À4 ÷ > 18 C0 34 16 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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