Task 38644309
| Name | shp2_A07_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5238_6 |
| Workunit | 31589620 |
| Created | 8 May 2026, 12:02:15 UTC |
| Sent | 8 May 2026, 12:02:18 UTC |
| Report deadline | 13 May 2026, 12:02:18 UTC |
| Received | 8 May 2026, 12:16:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598310 |
| Run time | 12 min 36 sec |
| CPU time | 11 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 730.95 MB |
| Peak swap size | 6.81 GB |
| Peak disk usage | 3.43 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>
05:03:37 (67396): wrapper (7.9.26016): starting
05:03:37 (67396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
05:03:39 (67396): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:03:39 (67396): 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 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
05:15:06 (67396): C:/Windows/system32/cmd.exe exited; CPU time 662.906250
05:15:06 (67396): app exit status: 0x16
05:15:06 (67396): 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: 16175495 bytes.
Dumping objects ->
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{3835190} normal block at 0x0000025521557EB0, 48 bytes long.
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{3835179} normal block at 0x00000255215587E0, 48 bytes long.
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{3835168} normal block at 0x000002551F8D4B30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835157} normal block at 0x000002551F8D4AC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835126} normal block at 0x0000025521564640, 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) : {3835113} normal block at 0x000002551F8CD5E0, 8 bytes long.
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Data: < êG!U > 90 EA 47 21 55 02 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x000002551F8D58E0, 16 bytes long.
Data: <øT U > F8 54 8D 1F 55 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002551F8CF130, 32 bytes long.
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{286} normal block at 0x000002551F8D5B60, 16 bytes long.
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{284} normal block at 0x000002551F8D5ED0, 16 bytes long.
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{283} normal block at 0x000002551F8D6510, 16 bytes long.
Data: < T U > 80 54 8D 1F 55 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002551F8D5F20, 16 bytes long.
Data: <XT U > 58 54 8D 1F 55 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002551F8D64C0, 16 bytes long.
Data: <0T U > 30 54 8D 1F 55 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002551F8D6420, 16 bytes long.
Data: < T U > 08 54 8D 1F 55 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002551F8CF610, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002551F8D5FC0, 16 bytes long.
Data: <àS U > E0 53 8D 1F 55 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002551F8D53E0, 320 bytes long.
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{276} normal block at 0x000002551F8D59D0, 16 bytes long.
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002551F8D5CF0, 16 bytes long.
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{271} normal block at 0x000002551F8D57A0, 16 bytes long.
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{267} normal block at 0x000002551F8D5BB0, 16 bytes long.
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{266} normal block at 0x000002551F8D5840, 16 bytes long.
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{261} normal block at 0x000002551F8D6010, 16 bytes long.
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{260} normal block at 0x000002551F8CF4F0, 32 bytes long.
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Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002551F8CD450, 16 bytes long.
Data: < L U > 80 4C 8D 1F 55 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002551F8D4C80, 40 bytes long.
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{66} normal block at 0x000002551F8CDBD0, 16 bytes long.
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{65} normal block at 0x000002551F8CE1C0, 16 bytes long.
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{64} normal block at 0x000002551F8CE260, 16 bytes long.
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{63} normal block at 0x000002551F8CD4A0, 16 bytes long.
Data: <p s±÷ > 70 04 73 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002551F8CE170, 16 bytes long.
Data: < Àq±÷ > 18 C0 71 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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