Task 38644655
| Name | shp2_A18_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1676_7 |
| Workunit | 31589682 |
| Created | 9 May 2026, 4:51:03 UTC |
| Sent | 9 May 2026, 4:51:11 UTC |
| Report deadline | 14 May 2026, 4:51:11 UTC |
| Received | 9 May 2026, 5:49:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641545 |
| Run time | 50 min 44 sec |
| CPU time | 50 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,567.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.13 MB |
| Peak swap size | 5.56 GB |
| Peak disk usage | 2.82 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>
05:52:46 (24812): wrapper (7.9.26016): starting
05:52:46 (24812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
05:52:47 (24812): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:52:47 (24812): 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 'E:\bonic2\slots\6\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 'E:\bonic2\slots\6\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 "E:\bonic2\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\bonic2\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\bonic2\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\bonic2\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\bonic2\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\bonic2\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\bonic2\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\bonic2\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\bonic2\slots\6\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
06:44:15 (24812): C:/Windows/system32/cmd.exe exited; CPU time 3044.640625
06:44:15 (24812): app exit status: 0x16
06:44:15 (24812): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 60853677 bytes.
Dumping objects ->
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Data: <HOME=E:\bonic2\s> 48 4F 4D 45 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{3835388} normal block at 0x0000017C7B5F40F0, 32 bytes long.
Data: <TMP=E:\bonic2\sl> 54 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 6C
{3835377} normal block at 0x0000017C7B5F2D70, 32 bytes long.
Data: <TEMP=E:\bonic2\s> 54 45 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{3835366} normal block at 0x0000017C7B5F2EF0, 32 bytes long.
Data: <TMPDIR=E:\bonic2> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 6E 69 63 32
{3835335} normal block at 0x0000017C799CAEB0, 48 bytes long.
Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
..\api\boinc_api.cpp(309) : {3835322} normal block at 0x0000017C7999AEE0, 8 bytes long.
Data: < Öy| > 00 00 D6 79 7C 01 00 00
{3833985} normal block at 0x0000017C7999B070, 8 bytes long.
Data: <`å y| > 60 E5 98 79 7C 01 00 00
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{300} normal block at 0x0000017C799A8090, 16 bytes long.
Data: <¸ y| > B8 00 99 79 7C 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000017C799A0BE0, 32 bytes long.
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{298} normal block at 0x0000017C799A75F0, 16 bytes long.
Data: < y| > 90 00 99 79 7C 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000017C799A7BE0, 16 bytes long.
Data: <h y| > 68 00 99 79 7C 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017C799A75A0, 16 bytes long.
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{294} normal block at 0x0000017C799A7AF0, 16 bytes long.
Data: < y| > 18 00 99 79 7C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017C799A7FF0, 16 bytes long.
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{292} normal block at 0x0000017C799A7640, 16 bytes long.
Data: <Èÿ y| > C8 FF 98 79 7C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017C799A1120, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x0000017C799A7A50, 16 bytes long.
Data: < ÿ y| > A0 FF 98 79 7C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017C7998FFA0, 320 bytes long.
Data: <Pzšy| šy| > 50 7A 9A 79 7C 01 00 00 20 11 9A 79 7C 01 00 00
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{285} normal block at 0x0000017C799A7FA0, 16 bytes long.
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{282} normal block at 0x0000017C799A7EB0, 16 bytes long.
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{280} normal block at 0x0000017C799A7820, 16 bytes long.
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{272} normal block at 0x0000017C799A12A0, 32 bytes long.
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{271} normal block at 0x0000017C799A7F50, 16 bytes long.
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{106} normal block at 0x0000017C799A0FA0, 32 bytes long.
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{81} normal block at 0x0000017C7999AE90, 16 bytes long.
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{80} normal block at 0x0000017C7999A990, 16 bytes long.
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{79} normal block at 0x0000017C7999A800, 16 bytes long.
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{78} normal block at 0x0000017C7999A3F0, 16 bytes long.
Data: <0 ïö > 30 04 00 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000017C7999AA80, 16 bytes long.
Data: <à ïö > E0 02 00 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000017C7999A3A0, 16 bytes long.
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{75} normal block at 0x0000017C7999A760, 16 bytes long.
Data: <p ïö > 70 04 00 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000017C7999AFD0, 16 bytes long.
Data: < Àþîö > 18 C0 FE EE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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