Task 38644925
| Name | shp2_A20_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6209_2 |
| Workunit | 31589722 |
| Created | 10 May 2026, 16:23:26 UTC |
| Sent | 10 May 2026, 16:23:29 UTC |
| Report deadline | 15 May 2026, 16:23:29 UTC |
| Received | 10 May 2026, 16:52:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631105 |
| Run time | 11 min 56 sec |
| CPU time | 4 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,566.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 934.91 MB |
| Peak swap size | 8.50 GB |
| Peak disk usage | 3.73 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:45:10 (11620): wrapper (7.9.26016): starting
17:45:10 (11620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
17:45:17 (11620): Library/usr/bin/tar.exe exited; CPU time 0.140625
17:45:17 (11620): 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
17:50:56 (11620): C:/Windows/system32/cmd.exe exited; CPU time 248.437500
17:50:56 (11620): app exit status: 0x16
17:50:56 (11620): 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: 4555919 bytes.
Dumping objects ->
{3841364} normal block at 0x0000021718B7FE70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3841353} normal block at 0x0000021718B7FAF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3841342} normal block at 0x0000021718B7FCB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3841331} normal block at 0x0000021716F605F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3841320} normal block at 0x0000021716F60510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3841289} normal block at 0x0000021718BF9780, 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) : {3841276} normal block at 0x0000021716F5DA00, 8 bytes long.
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{3839508} normal block at 0x0000021716F5D1E0, 8 bytes long.
Data: <°1Å > B0 31 C5 18 17 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021716F515D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{289} normal block at 0x0000021716F60270, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000021716F65EA0, 16 bytes long.
Data: <xµô > 78 B5 F4 16 17 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021716F61A00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000021716F65E50, 16 bytes long.
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{284} normal block at 0x0000021716F65E00, 16 bytes long.
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{283} normal block at 0x0000021716F65450, 16 bytes long.
Data: < µô > 00 B5 F4 16 17 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021716F66030, 16 bytes long.
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{281} normal block at 0x0000021716F661C0, 16 bytes long.
Data: <°´ô > B0 B4 F4 16 17 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021716F65810, 16 bytes long.
Data: < ´ô > 88 B4 F4 16 17 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021716F60EC0, 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 0x0000021716F65BD0, 16 bytes long.
Data: <`´ô > 60 B4 F4 16 17 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021716F4B460, 320 bytes long.
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{276} normal block at 0x0000021716F65AE0, 16 bytes long.
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{275} normal block at 0x0000021716F659F0, 16 bytes long.
Data: <(fö > 28 66 F6 16 17 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021716F61700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000021716F66170, 16 bytes long.
Data: < fö > 00 66 F6 16 17 02 00 00 00 00 00 00 00 00 00 00
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{271} normal block at 0x0000021716F65DB0, 16 bytes long.
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Data: <¨dö > A8 64 F6 16 17 02 00 00 00 00 00 00 00 00 00 00
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{264} normal block at 0x0000021716F65CC0, 16 bytes long.
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{263} normal block at 0x0000021716F60890, 40 bytes long.
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{262} normal block at 0x0000021716F65590, 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
{259} normal block at 0x0000021716F65D60, 16 bytes long.
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{258} normal block at 0x0000021716F66410, 992 bytes long.
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{94} normal block at 0x0000021716F615E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000021716F5DF00, 16 bytes long.
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{92} normal block at 0x0000021716F60660, 40 bytes long.
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{71} normal block at 0x0000021716F5DDC0, 16 bytes long.
Data: < êoNö > 80 EA 6F 4E F6 7F 00 00 00 00 00 00 00 00 00 00
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{69} normal block at 0x0000021716F5DD20, 16 bytes long.
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{66} normal block at 0x0000021716F5DD70, 16 bytes long.
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{65} normal block at 0x0000021716F5DE10, 16 bytes long.
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{64} normal block at 0x0000021716F5D0F0, 16 bytes long.
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{63} normal block at 0x0000021716F5D3C0, 16 bytes long.
Data: <p lNö > 70 04 6C 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021716F5DE60, 16 bytes long.
Data: < ÀjNö > 18 C0 6A 4E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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