Task 38642812
| Name | BACE_A23_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND6430_0 |
| Workunit | 31589455 |
| Created | 7 May 2026, 3:16:30 UTC |
| Sent | 7 May 2026, 3:16:30 UTC |
| Report deadline | 12 May 2026, 3:16:30 UTC |
| Received | 7 May 2026, 4:52:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637164 |
| Run time | 1 hours 35 min 43 sec |
| CPU time | 1 hours 38 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,359.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.09 MB |
| Peak swap size | 25.02 GB |
| Peak disk usage | 3.00 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>
22:17:38 (127596): wrapper (7.9.26016): starting
22:17:38 (127596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A07_0.pdb
QB_A23_A07_0.xml
QB_A23_A07.inpcrd
QB_A23_A07_input.yaml
QB_A23_A07.pdb
QB_A23_A07.prmtop
QB_A23_A07_sys.xml
run.bat
run.sh
22:17:40 (127596): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:17:40 (127596): 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\121\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\121\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\121\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\121\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\121\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\121\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\121\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\121\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\121\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\121\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\121\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
23:50:47 (127596): C:/Windows/system32/cmd.exe exited; CPU time 5909.562500
23:50:47 (127596): app exit status: 0x16
23:50:47 (127596): 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: 139145969 bytes.
Dumping objects ->
{3835319} normal block at 0x000002A2B0D345C0, 48 bytes long.
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{3835308} normal block at 0x000002A2B0D339F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835297} normal block at 0x000002A2B0D346A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835286} normal block at 0x000002A2B0D344E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x000002A2B0D34630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835244} normal block at 0x000002A2B0C5CC80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x000002A2B0CBEAF0, 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) : {3835230} normal block at 0x000002A2AEE8BCA0, 8 bytes long.
Data: < 殢 > 00 00 E6 AE A2 02 00 00
{3834578} normal block at 0x000002A2B0CBF330, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000002A2AEE8BBB0, 8 bytes long.
Data: <p$Ó°¢ > 70 24 D3 B0 A2 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A2AEE869A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002A2AEE87B80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{291} normal block at 0x000002A2AEE96280, 16 bytes long.
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{290} normal block at 0x000002A2AEE96140, 16 bytes long.
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{289} normal block at 0x000002A2AEE943C0, 48 bytes long.
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{288} normal block at 0x000002A2AEE96050, 16 bytes long.
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{287} normal block at 0x000002A2AEE90CB0, 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 0x000002A2AEE96820, 16 bytes long.
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{284} normal block at 0x000002A2AEE95F60, 16 bytes long.
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{283} normal block at 0x000002A2AEE96230, 16 bytes long.
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{282} normal block at 0x000002A2AEE95C90, 16 bytes long.
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{281} normal block at 0x000002A2AEE96AF0, 16 bytes long.
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{280} normal block at 0x000002A2AEE96370, 16 bytes long.
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{279} normal block at 0x000002A2AEE90FB0, 32 bytes long.
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{275} normal block at 0x000002A2AEE964B0, 16 bytes long.
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{274} normal block at 0x000002A2AEE914F0, 32 bytes long.
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{272} normal block at 0x000002A2AEE90F50, 32 bytes long.
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{271} normal block at 0x000002A2AEE963C0, 16 bytes long.
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{270} normal block at 0x000002A2AEE95FB0, 16 bytes long.
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{266} normal block at 0x000002A2AEE96780, 16 bytes long.
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{264} normal block at 0x000002A2AEE95E20, 16 bytes long.
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{263} normal block at 0x000002A2AEE94350, 40 bytes long.
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{261} normal block at 0x000002A2AEE960A0, 16 bytes long.
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{260} normal block at 0x000002A2AEE90C50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002A2AEE96460, 16 bytes long.
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{258} normal block at 0x000002A2AEE90510, 992 bytes long.
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{94} normal block at 0x000002A2AEE917F0, 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 0x000002A2AEE8C010, 16 bytes long.
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{92} normal block at 0x000002A2AEE94580, 40 bytes long.
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{71} normal block at 0x000002A2AEE8B570, 16 bytes long.
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{70} normal block at 0x000002A2AEE8BF20, 16 bytes long.
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{69} normal block at 0x000002A2AEE8B4D0, 16 bytes long.
Data: <øW/·÷ > F8 57 2F B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A2AEE8BB60, 16 bytes long.
Data: <ØW/·÷ > D8 57 2F B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A2AEE8B750, 16 bytes long.
Data: <P /·÷ > 50 04 2F B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A2AEE8BB10, 16 bytes long.
Data: <0 /·÷ > 30 04 2F B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A2AEE8BAC0, 16 bytes long.
Data: <à /·÷ > E0 02 2F B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A2AEE8B480, 16 bytes long.
Data: < /·÷ > 10 04 2F B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A2AEE8C380, 16 bytes long.
Data: <p /·÷ > 70 04 2F B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A2AEE8C3D0, 16 bytes long.
Data: < À-·÷ > 18 C0 2D B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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