Task 38642070
| Name | tnks2_A18_A12_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND8575_3 |
| Workunit | 31585284 |
| Created | 4 May 2026, 15:10:10 UTC |
| Sent | 4 May 2026, 15:10:21 UTC |
| Report deadline | 9 May 2026, 15:10:21 UTC |
| Received | 4 May 2026, 15:16:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 559474 |
| Run time | 3 min 54 sec |
| CPU time | 2 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,146.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.98 MB |
| Peak swap size | 6.47 GB |
| Peak disk usage | 2.77 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>
08:12:40 (14332): wrapper (7.9.26016): starting
08:12:40 (14332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
08:12:41 (14332): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:12:41 (14332): 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\17\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\17\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 "E:\ProgramData\BOINC\slots\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\17\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
08:15:24 (14332): C:/Windows/system32/cmd.exe exited; CPU time 128.546875
08:15:24 (14332): app exit status: 0x16
08:15:24 (14332): 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: 3283567 bytes.
Dumping objects ->
{3835207} normal block at 0x0000024A1D200B00, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x0000024A1D200F60, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835185} normal block at 0x0000024A1D2015F0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835174} normal block at 0x0000024A1D2012E0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x0000024A1D2010B0, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835132} normal block at 0x0000024A1D2AB7C0, 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) : {3835119} normal block at 0x0000024A1B816A70, 8 bytes long.
Data: < y J > 00 00 79 1B 4A 02 00 00
{3833955} normal block at 0x0000024A1B816700, 8 bytes long.
Data: <PP9 J > 50 50 39 1D 4A 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024A1B81FF60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024A1B805C50, 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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{291} normal block at 0x0000024A1B81CC40, 32 bytes long.
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{289} normal block at 0x0000024A1B820F50, 16 bytes long.
Data: <Ð4‚ J > D0 34 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024A1B821A40, 16 bytes long.
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Data: < 4‚ J > 80 34 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024A1B81B350, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000024A1B821950, 16 bytes long.
Data: <è[ J > E8 5B 80 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024A1B81CB20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000024A1B8214A0, 16 bytes long.
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{281} normal block at 0x0000024A1B821C20, 16 bytes long.
Data: < [ J > 98 5B 80 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024A1B821270, 16 bytes long.
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{279} normal block at 0x0000024A1B8216D0, 16 bytes long.
Data: <H[ J > 48 5B 80 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024A1B821180, 16 bytes long.
Data: < [ J > 20 5B 80 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024A1B820F00, 16 bytes long.
Data: <øZ J > F8 5A 80 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024A1B81D6C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000024A1B820EB0, 16 bytes long.
Data: <ÐZ J > D0 5A 80 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024A1B805AD0, 320 bytes long.
Data: <° ‚ J ÀÖ J > B0 0E 82 1B 4A 02 00 00 C0 D6 81 1B 4A 02 00 00
{273} normal block at 0x0000024A1B821220, 16 bytes long.
Data: <`4‚ J > 60 34 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024A1B821680, 16 bytes long.
Data: <84‚ J > 38 34 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024A1B81D420, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000024A1B821860, 16 bytes long.
Data: < 4‚ J > 10 34 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024A1B81CA00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000024A1B820DC0, 16 bytes long.
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{267} normal block at 0x0000024A1B821630, 16 bytes long.
Data: <03‚ J > 30 33 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024A1B821130, 16 bytes long.
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{265} normal block at 0x0000024A1B821450, 16 bytes long.
Data: <à2‚ J > E0 32 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024A1B821040, 16 bytes long.
Data: <¸2‚ J > B8 32 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024A1B8214F0, 16 bytes long.
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{261} normal block at 0x0000024A1B821AE0, 16 bytes long.
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{260} normal block at 0x0000024A1B81B580, 40 bytes long.
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{259} normal block at 0x0000024A1B821C70, 16 bytes long.
Data: <p2‚ J > 70 32 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024A1B821810, 16 bytes long.
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{257} normal block at 0x0000024A1B81CAC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000024A1B8217C0, 16 bytes long.
Data: < 2‚ J > 20 32 82 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000024A1B823220, 992 bytes long.
Data: <À ‚ J ÀÊ J > C0 17 82 1B 4A 02 00 00 C0 CA 81 1B 4A 02 00 00
{91} normal block at 0x0000024A1B81CD60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000024A1B816A20, 16 bytes long.
Data: <ðµ J > F0 B5 81 1B 4A 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000024A1B81B5F0, 40 bytes long.
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{68} normal block at 0x0000024A1B816D90, 16 bytes long.
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{67} normal block at 0x0000024A1B816840, 16 bytes long.
Data: <@é Þö > 40 E9 7F DE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024A1B816890, 16 bytes long.
Data: <øW|Þö > F8 57 7C DE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024A1B816CF0, 16 bytes long.
Data: <ØW|Þö > D8 57 7C DE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024A1B8171F0, 16 bytes long.
Data: <P |Þö > 50 04 7C DE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024A1B8167A0, 16 bytes long.
Data: <0 |Þö > 30 04 7C DE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024A1B817100, 16 bytes long.
Data: <à |Þö > E0 02 7C DE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024A1B816F70, 16 bytes long.
Data: < |Þö > 10 04 7C DE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024A1B816C00, 16 bytes long.
Data: <p |Þö > 70 04 7C DE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024A1B816980, 16 bytes long.
Data: < ÀzÞö > 18 C0 7A DE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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