Task 38684656
| Name | test_711-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND2206_0 |
| Workunit | 31626163 |
| Created | 27 Oct 2026, 17:21:56 UTC |
| Sent | 27 Oct 2026, 17:22:02 UTC |
| Report deadline | 1 Nov 2026, 17:22:02 UTC |
| Received | 27 Oct 2026, 17:37:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627872 |
| Run time | 14 min 23 sec |
| CPU time | 13 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 45,115.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 713.75 MB |
| Peak swap size | 6.95 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:22:57 (53876): wrapper (7.9.26016): starting
18:22:57 (53876): 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
18:22:58 (53876): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:22:58 (53876): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
18:36:31 (53876): C:/Windows/system32/cmd.exe exited; CPU time 784.968750
18:36:31 (53876): app exit status: 0x16
18:36:31 (53876): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 17901441 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001F63485B9A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835230} normal block at 0x000001F632B82C20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x000001F632B82BB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835188} normal block at 0x000001F6347FB600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x000001F632BA90A0, 180 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) : {3835174} normal block at 0x000001F632B7E4C0, 8 bytes long.
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Data: <0Ÿ…4ö > 30 9F 85 34 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F632B76260, 260 bytes long.
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Data: <ÐH¸2ö > D0 48 B8 32 F6 01 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x000001F632B834E0, 16 bytes long.
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{285} normal block at 0x000001F632B83DF0, 16 bytes long.
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{282} normal block at 0x000001F632B83A80, 16 bytes long.
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{280} normal block at 0x000001F632B7F0A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F632B83DA0, 16 bytes long.
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{278} normal block at 0x000001F632B6F090, 320 bytes long.
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{277} normal block at 0x000001F632B835D0, 16 bytes long.
Data: <`H¸2ö > 60 48 B8 32 F6 01 00 00 00 00 00 00 00 00 00 00
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{275} normal block at 0x000001F632B7F6A0, 32 bytes long.
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F632B83580, 16 bytes long.
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{271} normal block at 0x000001F632B83620, 16 bytes long.
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{270} normal block at 0x000001F632B83760, 16 bytes long.
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{268} normal block at 0x000001F632B83F80, 16 bytes long.
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{264} normal block at 0x000001F632B82DE0, 40 bytes long.
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{263} normal block at 0x000001F632B833F0, 16 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F632B83710, 16 bytes long.
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{259} normal block at 0x000001F632B84620, 992 bytes long.
Data: < 7¸2ö `ô·2ö > 10 37 B8 32 F6 01 00 00 60 F4 B7 32 F6 01 00 00
{95} normal block at 0x000001F632B7EBC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F632B7DBB0, 16 bytes long.
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{93} normal block at 0x000001F632B82FA0, 40 bytes long.
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{72} normal block at 0x000001F632B7D9D0, 16 bytes long.
Data: < êÈÒ÷ > 80 EA C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F632B7E470, 16 bytes long.
Data: <@éÈÒ÷ > 40 E9 C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F632B7DB60, 16 bytes long.
Data: <øWÅÒ÷ > F8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F632B7E150, 16 bytes long.
Data: <ØWÅÒ÷ > D8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F632B7E1F0, 16 bytes long.
Data: <P ÅÒ÷ > 50 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F632B7DE80, 16 bytes long.
Data: <0 ÅÒ÷ > 30 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F632B7E830, 16 bytes long.
Data: <à ÅÒ÷ > E0 02 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F632B7E920, 16 bytes long.
Data: < ÅÒ÷ > 10 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F632B7DA70, 16 bytes long.
Data: <p ÅÒ÷ > 70 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F632B7DF20, 16 bytes long.
Data: < ÀÃÒ÷ > 18 C0 C3 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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