Task 38643786
| Name | shp2_A26_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0910_3 |
| Workunit | 31589760 |
| Created | 7 May 2026, 19:21:55 UTC |
| Sent | 7 May 2026, 19:21:59 UTC |
| Report deadline | 12 May 2026, 19:21:59 UTC |
| Received | 7 May 2026, 21:24:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610900 |
| Run time | 2 hours 0 min 16 sec |
| CPU time | 1 hours 52 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,992.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,021.25 MB |
| Peak swap size | 10.39 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:23:08 (58144): wrapper (7.9.26016): starting
15:23:08 (58144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
15:23:09 (58144): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:23:09 (58144): 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
17:22:19 (58144): C:/Windows/system32/cmd.exe exited; CPU time 6720.984375
17:22:19 (58144): app exit status: 0x16
17:22:19 (58144): 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: 144264571 bytes.
Dumping objects ->
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{3835493} normal block at 0x00000213F2CF82B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835482} normal block at 0x00000213F0F35010, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835471} normal block at 0x00000213F0F35080, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835460} normal block at 0x00000213F0F34FA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835429} normal block at 0x00000213F2D05D00, 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) : {3835416} normal block at 0x00000213F0F2A800, 8 bytes long.
Data: < ìð > 00 00 EC F0 13 02 00 00
{3833963} normal block at 0x00000213F0F2A990, 8 bytes long.
Data: < ä ñ > 20 E4 00 F1 13 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000213F0F2EAF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{295} normal block at 0x00000213F0F2FE70, 32 bytes long.
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Data: < hóð > 90 68 F3 F0 13 02 00 00 00 00 00 00 00 00 00 00
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Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000213F0F36390, 16 bytes long.
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{285} normal block at 0x00000213F0F35850, 16 bytes long.
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{284} normal block at 0x00000213F0F365C0, 16 bytes long.
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{283} normal block at 0x00000213F0F358A0, 16 bytes long.
Data: <è³ñð > E8 B3 F1 F0 13 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000213F0F35BC0, 16 bytes long.
Data: <À³ñð > C0 B3 F1 F0 13 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000213F0F359E0, 16 bytes long.
Data: < ³ñð > 98 B3 F1 F0 13 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000213F0F2FC30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000213F0F35C10, 16 bytes long.
Data: <p³ñð > 70 B3 F1 F0 13 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000213F0F1B370, 320 bytes long.
Data: < \óð 0üòð > 10 5C F3 F0 13 02 00 00 30 FC F2 F0 13 02 00 00
{277} normal block at 0x00000213F0F35C60, 16 bytes long.
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{275} normal block at 0x00000213F0F30770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000213F0F36340, 16 bytes long.
Data: < hóð > 20 68 F3 F0 13 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000213F0F30890, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{270} normal block at 0x00000213F0F357B0, 16 bytes long.
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{269} normal block at 0x00000213F0F36520, 16 bytes long.
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{268} normal block at 0x00000213F0F35B70, 16 bytes long.
Data: <Èfóð > C8 66 F3 F0 13 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000213F0F35A30, 16 bytes long.
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{264} normal block at 0x00000213F0F34C20, 40 bytes long.
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{262} normal block at 0x00000213F0F35DA0, 16 bytes long.
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{261} normal block at 0x00000213F0F30050, 32 bytes long.
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{260} normal block at 0x00000213F0F356C0, 16 bytes long.
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{259} normal block at 0x00000213F0F36630, 992 bytes long.
Data: <ÀVóð P óð > C0 56 F3 F0 13 02 00 00 50 00 F3 F0 13 02 00 00
{95} normal block at 0x00000213F0F30830, 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 0x00000213F0F2AC10, 16 bytes long.
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{70} normal block at 0x00000213F0F2ADA0, 16 bytes long.
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{69} normal block at 0x00000213F0F2A530, 16 bytes long.
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{68} normal block at 0x00000213F0F2ABC0, 16 bytes long.
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{67} normal block at 0x00000213F0F2A2B0, 16 bytes long.
Data: <0 S ÷ > 30 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000213F0F2A4E0, 16 bytes long.
Data: <à S ÷ > E0 02 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000213F0F2B0C0, 16 bytes long.
Data: < S ÷ > 10 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000213F0F2A490, 16 bytes long.
Data: <p S ÷ > 70 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000213F0F2A710, 16 bytes long.
Data: < ÀQ ÷ > 18 C0 51 1A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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