Task 38643034
| Name | shp2_A12_A04_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7350_0 |
| Workunit | 31589655 |
| Created | 7 May 2026, 10:38:54 UTC |
| Sent | 7 May 2026, 10:38:57 UTC |
| Report deadline | 12 May 2026, 10:38:57 UTC |
| Received | 8 May 2026, 1:34:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628831 |
| Run time | 2 hours 50 min 44 sec |
| CPU time | 2 hours 50 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,125.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 917.25 MB |
| Peak swap size | 13.05 GB |
| Peak disk usage | 4.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:52:10 (146796): wrapper (7.9.26016): starting
17:52:10 (146796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
17:52:14 (146796): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:52:14 (146796): 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
20:32:29 (146796): C:/Windows/system32/cmd.exe exited; CPU time 10244.421875
20:32:29 (146796): app exit status: 0x16
20:32:29 (146796): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 190378838 bytes.
Dumping objects ->
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{3835284} normal block at 0x00000215F7EDF4F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835273} normal block at 0x00000215F7EDF020, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835262} normal block at 0x00000215F7EDEBC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x00000215F7EDEB50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835220} normal block at 0x00000215FB618100, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x00000215FB62C740, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835206} normal block at 0x00000215F7EDC1C0, 8 bytes long.
Data: < 8ø > 00 00 38 F8 15 02 00 00
{3834584} normal block at 0x00000215FB62CD80, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x00000215F7EDC0D0, 8 bytes long.
Data: < ,jû > 90 2C 6A FB 15 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000215F7ECD3A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000215F7EBEFD0, 80 bytes long.
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{290} normal block at 0x00000215F7ED5CD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000215F7ED7EB0, 16 bytes long.
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{287} normal block at 0x00000215F7ED7E10, 16 bytes long.
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{286} normal block at 0x00000215F7ED7B40, 16 bytes long.
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{285} normal block at 0x00000215F7ED7230, 16 bytes long.
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{284} normal block at 0x00000215F7ED7F00, 16 bytes long.
Data: < ¬í÷ > 20 AC ED F7 15 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000215F7ED79B0, 16 bytes long.
Data: <ø«í÷ > F8 AB ED F7 15 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000215F7ED5F10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000215F7ED7AA0, 16 bytes long.
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{280} normal block at 0x00000215F7EDABD0, 320 bytes long.
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Data: <سí÷ > D8 B3 ED F7 15 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000215F7ED56D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000215F7ED7910, 16 bytes long.
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{275} normal block at 0x00000215F7ED5190, 32 bytes long.
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{274} normal block at 0x00000215F7ED76E0, 16 bytes long.
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{270} normal block at 0x00000215F7ED7820, 16 bytes long.
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{269} normal block at 0x00000215F7ED75F0, 16 bytes long.
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{267} normal block at 0x00000215F7ED7A00, 16 bytes long.
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{266} normal block at 0x00000215F7ED44E0, 40 bytes long.
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{265} normal block at 0x00000215F7ED77D0, 16 bytes long.
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{264} normal block at 0x00000215F7ED7280, 16 bytes long.
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{263} normal block at 0x00000215F7ED5670, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000215F7ED74B0, 16 bytes long.
Data: <À±í÷ > C0 B1 ED F7 15 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000215F7EDB1C0, 992 bytes long.
Data: <°tí÷ pVí÷ > B0 74 ED F7 15 02 00 00 70 56 ED F7 15 02 00 00
{97} normal block at 0x00000215F7ED5FD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000215F7ED71E0, 16 bytes long.
Data: <PEí÷ > 50 45 ED F7 15 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000215F7ED4550, 40 bytes long.
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{74} normal block at 0x00000215F7ED7730, 16 bytes long.
Data: < êƒæö > 80 EA 83 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000215F7ED80E0, 16 bytes long.
Data: <@éƒæö > 40 E9 83 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000215F7ED7460, 16 bytes long.
Data: <øW æö > F8 57 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000215F7ED75A0, 16 bytes long.
Data: <ØW æö > D8 57 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000215F7ED8090, 16 bytes long.
Data: <P æö > 50 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000215F7ED7960, 16 bytes long.
Data: <0 æö > 30 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000215F7ECA6F0, 16 bytes long.
Data: <à æö > E0 02 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000215F7ECA330, 16 bytes long.
Data: < æö > 10 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000215F7ECA240, 16 bytes long.
Data: <p æö > 70 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000215F7ECA1F0, 16 bytes long.
Data: < À~æö > 18 C0 7E E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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