Task 38680521
| Name | test_546-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND0521_1 |
| Workunit | 31622226 |
| Created | 27 Oct 2026, 0:17:02 UTC |
| Sent | 27 Oct 2026, 0:17:13 UTC |
| Report deadline | 1 Nov 2026, 0:17:13 UTC |
| Received | 27 Oct 2026, 2:05:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648197 |
| Run time | 28 min 34 sec |
| CPU time | 25 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,587.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 728.00 MB |
| Peak swap size | 5.38 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:59:19 (13216): wrapper (7.9.26016): starting
01:59:19 (13216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
01:59:21 (13216): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:59:21 (13216): 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.
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
02:27:04 (13216): C:/Windows/system32/cmd.exe exited; CPU time 1556.437500
02:27:04 (13216): app exit status: 0x16
02:27:04 (13216): 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: 22740077 bytes.
Dumping objects ->
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{3835260} normal block at 0x000001AA7F304D20, 48 bytes long.
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{3835249} normal block at 0x000001AA7F304CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000001AA7F304D90, 48 bytes long.
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x000001AA7FC3F1B0, 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) : {3835193} normal block at 0x000001AA7F2FEBF0, 8 bytes long.
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Data: < >È ª > 80 3E C8 7F AA 01 00 00
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{288} normal block at 0x000001AA7F305910, 16 bytes long.
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{286} normal block at 0x000001AA7F3062C0, 16 bytes long.
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{284} normal block at 0x000001AA7F306720, 16 bytes long.
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{283} normal block at 0x000001AA7F3066D0, 16 bytes long.
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{282} normal block at 0x000001AA7F305A50, 16 bytes long.
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{281} normal block at 0x000001AA7F305DC0, 16 bytes long.
Data: < ó. ª > 80 F3 2E 7F AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA7F305C80, 16 bytes long.
Data: <Xó. ª > 58 F3 2E 7F AA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AA7F300590, 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 0x000001AA7F306270, 16 bytes long.
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{277} normal block at 0x000001AA7F2EF330, 320 bytes long.
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{276} normal block at 0x000001AA7F3060E0, 16 bytes long.
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{275} normal block at 0x000001AA7F305BE0, 16 bytes long.
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{274} normal block at 0x000001AA7F300470, 32 bytes long.
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{273} normal block at 0x000001AA7F306040, 16 bytes long.
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{271} normal block at 0x000001AA7F305C30, 16 bytes long.
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{270} normal block at 0x000001AA7F306540, 16 bytes long.
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{269} normal block at 0x000001AA7F305FF0, 16 bytes long.
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{268} normal block at 0x000001AA7F305D20, 16 bytes long.
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{267} normal block at 0x000001AA7F305CD0, 16 bytes long.
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{264} normal block at 0x000001AA7F305E60, 16 bytes long.
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{263} normal block at 0x000001AA7F304FC0, 40 bytes long.
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{262} normal block at 0x000001AA7F3063B0, 16 bytes long.
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{259} normal block at 0x000001AA7F306680, 16 bytes long.
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{258} normal block at 0x000001AA7F306790, 992 bytes long.
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{94} normal block at 0x000001AA7F3007D0, 32 bytes long.
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{93} normal block at 0x000001AA7F2FF3C0, 16 bytes long.
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{92} normal block at 0x000001AA7F2ED440, 40 bytes long.
Data: <Àó/ ª Ð 0 ª > C0 F3 2F 7F AA 01 00 00 D0 07 30 7F AA 01 00 00
{71} normal block at 0x000001AA7F2FF550, 16 bytes long.
Data: < ê ö > 80 EA BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001AA7F2FF6E0, 16 bytes long.
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{69} normal block at 0x000001AA7F2FEF60, 16 bytes long.
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{68} normal block at 0x000001AA7F2FF7D0, 16 bytes long.
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{67} normal block at 0x000001AA7F2FF320, 16 bytes long.
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{66} normal block at 0x000001AA7F2FF460, 16 bytes long.
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{65} normal block at 0x000001AA7F2FEBA0, 16 bytes long.
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{64} normal block at 0x000001AA7F2FF410, 16 bytes long.
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{63} normal block at 0x000001AA7F2FF050, 16 bytes long.
Data: <p º ö > 70 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AA7F2FEB50, 16 bytes long.
Data: < À¸ ö > 18 C0 B8 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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