Task 38644195
| Name | shp2_A20_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0318_7 |
| Workunit | 31589710 |
| Created | 8 May 2026, 7:22:04 UTC |
| Sent | 8 May 2026, 7:22:07 UTC |
| Report deadline | 13 May 2026, 7:22:07 UTC |
| Received | 8 May 2026, 23:48:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 594083 |
| Run time | 4 hours 26 min 45 sec |
| CPU time | 4 hours 26 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,033.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 738.93 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:43:03 (16860): wrapper (7.9.26016): starting
21:43:03 (16860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
21:43:05 (16860): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:43:05 (16860): 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.
22:06:57 (16860): C:/Windows/system32/cmd.exe exited; CPU time 1406.640625
22:06:57 (16860): app exit status: 0x16
22:06:57 (16860): called boinc_finish(195)
09:19:51 (11140): wrapper (7.9.26016): starting
09:19:51 (11140): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
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
13:46:36 (11140): C:/Windows/system32/cmd.exe exited; CPU time 15999.437500
13:46:36 (11140): app exit status: 0x16
13:46:36 (11140): 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: 301355960 bytes.
Dumping objects ->
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{1598} normal block at 0x00000273B0684670, 48 bytes long.
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{1587} normal block at 0x00000273B0684600, 48 bytes long.
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{1576} normal block at 0x00000273B06843D0, 48 bytes long.
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{1565} normal block at 0x00000273B0684050, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1534} normal block at 0x00000273B06705B0, 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) : {1521} normal block at 0x00000273B0685E60, 8 bytes long.
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Data: <Pnh s > 50 6E 68 B0 73 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000273B06840C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000273B06864A0, 16 bytes long.
Data: < *g s > A8 2A 67 B0 73 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000273B067FFE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000273B06863B0, 16 bytes long.
Data: < *g s > 80 2A 67 B0 73 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000273B0686450, 16 bytes long.
Data: <X*g s > 58 2A 67 B0 73 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000273B0685DC0, 16 bytes long.
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Data: < )g s > B8 29 67 B0 73 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000273B067FE00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000273B0685EB0, 16 bytes long.
Data: < )g s > 90 29 67 B0 73 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000273B0672990, 320 bytes long.
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Data: < nh s > 08 6E 68 B0 73 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000273B067FB00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000273B0685C80, 16 bytes long.
Data: < mh s > E0 6D 68 B0 73 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000273B067F6E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: < lh s > B0 6C 68 B0 73 02 00 00 00 00 00 00 00 00 00 00
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Data: < Bh s > 80 42 68 B0 73 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000273B0684280, 40 bytes long.
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{266} normal block at 0x00000273B0686270, 16 bytes long.
Data: <@lh s > 40 6C 68 B0 73 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000273B0685FA0, 16 bytes long.
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{264} normal block at 0x00000273B067FEC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000273B067E1D0, 16 bytes long.
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{75} normal block at 0x00000273B067DFF0, 16 bytes long.
Data: < ^ > 80 EA 92 5E F7 7F 00 00 00 00 00 00 00 00 00 00
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{73} normal block at 0x00000273B067D5A0, 16 bytes long.
Data: < W ^ > F8 57 8F 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000273B067D960, 16 bytes long.
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{70} normal block at 0x00000273B067D780, 16 bytes long.
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{68} normal block at 0x00000273B067D690, 16 bytes long.
Data: < ^ > 10 04 8F 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000273B067DE60, 16 bytes long.
Data: <p ^ > 70 04 8F 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000273B067DAF0, 16 bytes long.
Data: < ^ > 18 C0 8D 5E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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