Task 38612982
| Name | p38_A22_A16_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND6068_0 |
| Workunit | 31565534 |
| Created | 16 Apr 2026, 14:23:07 UTC |
| Sent | 16 Apr 2026, 14:23:12 UTC |
| Report deadline | 21 Apr 2026, 14:23:12 UTC |
| Received | 16 Apr 2026, 14:48:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535048 |
| Run time | 17 min 44 sec |
| CPU time | 14 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,358.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.43 MB |
| Peak swap size | 12.98 GB |
| Peak disk usage | 3.89 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:30:34 (6092): wrapper (7.9.26016): starting
07:30:34 (6092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
07:30:36 (6092): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:30:36 (6092): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
07:47:13 (6092): C:/Windows/system32/cmd.exe exited; CPU time 845.750000
07:47:13 (6092): app exit status: 0x16
07:47:13 (6092): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 12419497 bytes.
Dumping objects ->
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{3835294} normal block at 0x0000024ADB1757D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x0000024ADB1750D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x0000024ADCF8EEC0, 102 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) : {3835227} normal block at 0x0000024ADB16D530, 8 bytes long.
Data: < gÛJ > 00 00 67 DB 4A 02 00 00
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{287} normal block at 0x0000024ADB175C00, 16 bytes long.
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{283} normal block at 0x0000024ADB175DE0, 16 bytes long.
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{281} normal block at 0x0000024ADB1761A0, 16 bytes long.
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Data: <àò ÛJ > E0 F2 15 DB 4A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024ADB175FC0, 16 bytes long.
Data: <¸ò ÛJ > B8 F2 15 DB 4A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024ADB171680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000024ADB176100, 16 bytes long.
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{273} normal block at 0x0000024ADB1710E0, 32 bytes long.
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{268} normal block at 0x0000024ADB1763D0, 16 bytes long.
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{262} normal block at 0x0000024ADB175450, 40 bytes long.
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{261} normal block at 0x0000024ADB176600, 16 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000024ADB176650, 16 bytes long.
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{257} normal block at 0x0000024ADB1768A0, 992 bytes long.
Data: <Pf ÛJ ÛJ > 50 66 17 DB 4A 02 00 00 20 16 17 DB 4A 02 00 00
{93} normal block at 0x0000024ADB1716E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000024ADB16DDF0, 16 bytes long.
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{66} normal block at 0x0000024ADB16DE90, 16 bytes long.
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{65} normal block at 0x0000024ADB16D940, 16 bytes long.
Data: <0 Çö > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024ADB16DF30, 16 bytes long.
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{63} normal block at 0x0000024ADB16D490, 16 bytes long.
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{62} normal block at 0x0000024ADB16D3F0, 16 bytes long.
Data: <p Çö > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024ADB16E020, 16 bytes long.
Data: < ÀŽÇö > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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