Task 38637123
| Name | tnks2_A02_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1480_0 |
| Workunit | 31585198 |
| Created | 29 Apr 2026, 14:19:21 UTC |
| Sent | 29 Apr 2026, 14:19:31 UTC |
| Report deadline | 4 May 2026, 14:19:31 UTC |
| Received | 29 Apr 2026, 15:30:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621314 |
| Run time | 4 min 5 sec |
| CPU time | 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,603.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.84 MB |
| Peak swap size | 4.98 GB |
| Peak disk usage | 3.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:27:27 (27512): wrapper (7.9.26016): starting
10:27:27 (27512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
10:27:29 (27512): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:27:29 (27512): 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:\DataDirectory\slots\2\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:\DataDirectory\slots\2\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:\DataDirectory\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\DataDirectory\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\DataDirectory\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\DataDirectory\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\DataDirectory\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\slots\2\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
10:29:02 (27512): C:/Windows/system32/cmd.exe exited; CPU time 54.812500
10:29:02 (27512): app exit status: 0x16
10:29:02 (27512): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 1685181 bytes.
Dumping objects ->
{3835196} normal block at 0x0000022E5B6B16B0, 48 bytes long.
Data: <PATH=E:\DataDire> 50 41 54 48 3D 45 3A 5C 44 61 74 61 44 69 72 65
{3835185} normal block at 0x0000022E5B7F3B50, 32 bytes long.
Data: <HOME=E:\DataDire> 48 4F 4D 45 3D 45 3A 5C 44 61 74 61 44 69 72 65
{3835174} normal block at 0x0000022E5B7F2470, 32 bytes long.
Data: <TMP=E:\DataDirec> 54 4D 50 3D 45 3A 5C 44 61 74 61 44 69 72 65 63
{3835163} normal block at 0x0000022E5B7F2A70, 32 bytes long.
Data: <TEMP=E:\DataDire> 54 45 4D 50 3D 45 3A 5C 44 61 74 61 44 69 72 65
{3835152} normal block at 0x0000022E5B7F2410, 32 bytes long.
Data: <TMPDIR=E:\DataDi> 54 4D 50 44 49 52 3D 45 3A 5C 44 61 74 61 44 69
{3835121} normal block at 0x0000022E5B6B1250, 48 bytes long.
Data: <PATH=E:\DataDire> 50 41 54 48 3D 45 3A 5C 44 61 74 61 44 69 72 65
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x0000022E59BC66D0, 8 bytes long.
Data: < Y[. > 00 00 59 5B 2E 02 00 00
{3833951} normal block at 0x0000022E59BC5960, 8 bytes long.
Data: <@>k[. > 40 3E 6B 5B 2E 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022E59BCFF80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022E59BB65F0, 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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{290} normal block at 0x0000022E59BD1B50, 16 bytes long.
Data: < 5½Y. > A0 35 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022E59BCCCD0, 32 bytes long.
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{288} normal block at 0x0000022E59BD11F0, 16 bytes long.
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{287} normal block at 0x0000022E59BD0F20, 16 bytes long.
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{286} normal block at 0x0000022E59BD11A0, 16 bytes long.
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{285} normal block at 0x0000022E59BD1AB0, 16 bytes long.
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{284} normal block at 0x0000022E59BCABB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000022E59BD1740, 16 bytes long.
Data: <x¾¼Y. > 78 BE BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022E59BCCDF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000022E59BD1A60, 16 bytes long.
Data: <P¾¼Y. > 50 BE BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022E59BD1650, 16 bytes long.
Data: <(¾¼Y. > 28 BE BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022E59BD1600, 16 bytes long.
Data: < ¾¼Y. > 00 BE BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022E59BD1A10, 16 bytes long.
Data: <ؽ¼Y. > D8 BD BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022E59BD1240, 16 bytes long.
Data: <°½¼Y. > B0 BD BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022E59BD1790, 16 bytes long.
Data: < ½¼Y. > 88 BD BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022E59BCC970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000022E59BD1100, 16 bytes long.
Data: <`½¼Y. > 60 BD BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022E59BCBD60, 320 bytes long.
Data: < ½Y. pɼY. > 00 11 BD 59 2E 02 00 00 70 C9 BC 59 2E 02 00 00
{271} normal block at 0x0000022E59BD15B0, 16 bytes long.
Data: <à4½Y. > E0 34 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022E59BD1560, 16 bytes long.
Data: <¸4½Y. > B8 34 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022E59BCC9D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000022E59BD1D80, 16 bytes long.
Data: < 4½Y. > 90 34 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022E59BCC310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000022E59BD1420, 16 bytes long.
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{265} normal block at 0x0000022E59BD1380, 16 bytes long.
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{264} normal block at 0x0000022E59BD1510, 16 bytes long.
Data: < 3½Y. > 88 33 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022E59BD1880, 16 bytes long.
Data: <`3½Y. > 60 33 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022E59BD0ED0, 16 bytes long.
Data: <83½Y. > 38 33 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022E59BD12E0, 16 bytes long.
Data: < 3½Y. > 10 33 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022E59BD1010, 16 bytes long.
Data: <À®¼Y. > C0 AE BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022E59BCAEC0, 40 bytes long.
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{257} normal block at 0x0000022E59BD16A0, 16 bytes long.
Data: <ð2½Y. > F0 32 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022E59BD1330, 16 bytes long.
Data: <È2½Y. > C8 32 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022E59BCC0D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000022E59BD1150, 16 bytes long.
Data: < 2½Y. > A0 32 BD 59 2E 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022E59BD32A0, 992 bytes long.
Data: <P ½Y. ÐÀ¼Y. > 50 11 BD 59 2E 02 00 00 D0 C0 BC 59 2E 02 00 00
{89} normal block at 0x0000022E59BCC430, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000022E59BC6720, 16 bytes long.
Data: <@«¼Y. > 40 AB BC 59 2E 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000022E59BCAB40, 40 bytes long.
Data: < g¼Y. 0ļY. > 20 67 BC 59 2E 02 00 00 30 C4 BC 59 2E 02 00 00
{66} normal block at 0x0000022E59BC64A0, 16 bytes long.
Data: < êËW÷ > 80 EA CB 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022E59BC5870, 16 bytes long.
Data: <@éËW÷ > 40 E9 CB 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022E59BC6180, 16 bytes long.
Data: <øWÈW÷ > F8 57 C8 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022E59BC6450, 16 bytes long.
Data: <ØWÈW÷ > D8 57 C8 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022E59BC65E0, 16 bytes long.
Data: <P ÈW÷ > 50 04 C8 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022E59BC6400, 16 bytes long.
Data: <0 ÈW÷ > 30 04 C8 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022E59BC6680, 16 bytes long.
Data: <à ÈW÷ > E0 02 C8 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022E59BC5D20, 16 bytes long.
Data: < ÈW÷ > 10 04 C8 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022E59BC5FA0, 16 bytes long.
Data: <p ÈW÷ > 70 04 C8 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022E59BC5DC0, 16 bytes long.
Data: < ÀÆW÷ > 18 C0 C6 57 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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