Task 38645100
| Name | shp2_A20_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9224_4 |
| Workunit | 31589701 |
| Created | 12 May 2026, 18:25:27 UTC |
| Sent | 12 May 2026, 18:25:31 UTC |
| Report deadline | 17 May 2026, 18:25:31 UTC |
| Received | 13 May 2026, 0:20:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 562713 |
| Run time | 5 hours 55 min 9 sec |
| CPU time | 8 hours 55 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 18,098.31 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 826.20 MB |
| Peak swap size | 3.39 GB |
| Peak disk usage | 4.13 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>
13:12:06 (284): wrapper (7.9.26016): starting
13:12:06 (284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
13:12:10 (284): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:12:10 (284): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
(u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
val = _openmm.ATMForce_getPerturbationEnergy(self, context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
18:18:54 (284): C:/Windows/system32/cmd.exe exited; CPU time 32139.312500
18:18:54 (284): app exit status: 0x16
18:18:54 (284): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 198705329 bytes.
Dumping objects ->
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{3835554} normal block at 0x0000025F2FF27B00, 48 bytes long.
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{3835543} normal block at 0x0000025F2FF285F0, 48 bytes long.
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{3835490} normal block at 0x0000025F2FF04660, 235 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) : {3835487} normal block at 0x0000025F2FEF9230, 8 bytes long.
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Data: <P9§1_ > 50 39 A7 31 5F 02 00 00
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{279} normal block at 0x0000025F2FEFEAE0, 32 bytes long.
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{274} normal block at 0x0000025F2FF03450, 16 bytes long.
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{273} normal block at 0x0000025F2FF04120, 16 bytes long.
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{272} normal block at 0x0000025F2FF03720, 16 bytes long.
Data: <xYî/_ > 78 59 EE 2F 5F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025F2FEFF020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000025F2FF039A0, 16 bytes long.
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{262} normal block at 0x0000025F2FF037C0, 16 bytes long.
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{261} normal block at 0x0000025F2FF033B0, 16 bytes long.
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{256} normal block at 0x0000025F2FF03AE0, 16 bytes long.
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{255} normal block at 0x0000025F2FEFDBA0, 40 bytes long.
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{252} normal block at 0x0000025F2FEFEFC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000025F2FF03EF0, 16 bytes long.
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{250} normal block at 0x0000025F2FF05290, 992 bytes long.
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{62} normal block at 0x0000025F2FEF95F0, 16 bytes long.
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{61} normal block at 0x0000025F2FEF8A60, 16 bytes long.
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{60} normal block at 0x0000025F2FEF8880, 16 bytes long.
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{59} normal block at 0x0000025F2FEF9140, 16 bytes long.
Data: <P W¯÷ > 50 04 57 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000025F2FEF8D80, 16 bytes long.
Data: <0 W¯÷ > 30 04 57 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000025F2FEF8DD0, 16 bytes long.
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{56} normal block at 0x0000025F2FEF9410, 16 bytes long.
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{55} normal block at 0x0000025F2FEF8D30, 16 bytes long.
Data: <p W¯÷ > 70 04 57 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000025F2FEF8970, 16 bytes long.
Data: < ÀU¯÷ > 18 C0 55 AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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