Task 38645142
| Name | shp2_A20_A14_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7008_5 |
| Workunit | 31589707 |
| Created | 13 May 2026, 5:39:15 UTC |
| Sent | 13 May 2026, 5:39:26 UTC |
| Report deadline | 18 May 2026, 5:39:26 UTC |
| Received | 13 May 2026, 15:35:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 1 hours 21 min 49 sec |
| CPU time | 1 hours 16 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 809.65 MB |
| Peak swap size | 3.78 GB |
| Peak disk usage | 3.45 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
16:16:48 (2028): wrapper (7.9.26016): starting
16:16:48 (2028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
16:16:54 (2028): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:16:54 (2028): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
17:35:08 (2028): C:/Windows/system32/cmd.exe exited; CPU time 4561.218750
17:35:08 (2028): app exit status: 0x16
17:35:08 (2028): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 51807049 bytes.
Dumping objects ->
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Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
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{3835046} normal block at 0x0000017D2A76C890, 145 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) : {3835043} normal block at 0x0000017D2A716C50, 8 bytes long.
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Data: <P"#,} > 50 22 23 2C 7D 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017D2A7218A0, 260 bytes long.
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{284} normal block at 0x0000017D2A71C3A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000017D2A7234C0, 16 bytes long.
Data: < ¿p*} > 20 BF 70 2A 7D 01 00 00 00 00 00 00 00 00 00 00
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{278} normal block at 0x0000017D2A722FC0, 16 bytes long.
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{277} normal block at 0x0000017D2A723330, 16 bytes long.
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{276} normal block at 0x0000017D2A71C160, 32 bytes long.
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{268} normal block at 0x0000017D2A722BB0, 16 bytes long.
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{267} normal block at 0x0000017D2A7236F0, 16 bytes long.
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{264} normal block at 0x0000017D2A7231A0, 16 bytes long.
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{261} normal block at 0x0000017D2A722A20, 16 bytes long.
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{260} normal block at 0x0000017D2A71DAA0, 40 bytes long.
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{257} normal block at 0x0000017D2A71C340, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000017D2A723650, 16 bytes long.
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{255} normal block at 0x0000017D2A723BB0, 992 bytes long.
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{91} normal block at 0x0000017D2A71C4C0, 32 bytes long.
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{90} normal block at 0x0000017D2A7170B0, 16 bytes long.
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{89} normal block at 0x0000017D2A71D5D0, 40 bytes long.
Data: <°pq*} ÀÄq*} > B0 70 71 2A 7D 01 00 00 C0 C4 71 2A 7D 01 00 00
{68} normal block at 0x0000017D2A716980, 16 bytes long.
Data: < êü‡÷ > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017D2A716AC0, 16 bytes long.
Data: <@éü‡÷ > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017D2A717510, 16 bytes long.
Data: <øWù‡÷ > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017D2A716B10, 16 bytes long.
Data: <ØWù‡÷ > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017D2A716A70, 16 bytes long.
Data: <P ù‡÷ > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017D2A717240, 16 bytes long.
Data: <0 ù‡÷ > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017D2A7168E0, 16 bytes long.
Data: <à ù‡÷ > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017D2A7174C0, 16 bytes long.
Data: < ù‡÷ > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017D2A717470, 16 bytes long.
Data: <p ù‡÷ > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000017D2A717560, 16 bytes long.
Data: < À÷‡÷ > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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