Task 38657904
| Name | test_745-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1806_0 |
| Workunit | 31601522 |
| Created | 24 Oct 2026, 12:08:05 UTC |
| Sent | 24 Oct 2026, 12:50:45 UTC |
| Report deadline | 29 Oct 2026, 12:50:45 UTC |
| Received | 24 Oct 2026, 13:39:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 537299 |
| Run time | 1 min 43 sec |
| CPU time | 1 min 42 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,967.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 614.19 MB |
| Peak swap size | 6.66 GB |
| Peak disk usage | 2.78 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:14:54 (25804): wrapper (7.9.26016): starting
15:14:54 (25804): 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
15:14:55 (25804): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:14:55 (25804): 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 'D:\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 'D:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x000001FAB88FD310, 8 bytes long.
Data: < / > 00 00 2F BA FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001FAB88EEC00, 1080 bytes long.
Data: <(> p > 28 3E 00 00 CD CD CD CD 70 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001FAB8907280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:36:36 (25056): wrapper (7.9.26016): starting
15:36:36 (25056): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
15:38:18 (25056): C:/Windows/system32/cmd.exe exited; CPU time 102.437500
15:38:18 (25056): app exit status: 0x16
15:38:18 (25056): 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: 1849938 bytes.
Dumping objects ->
{1539} normal block at 0x000001F00B1DA9A0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x000001F00B1DA8C0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x000001F00B1DA7E0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1506} normal block at 0x000001F00B1DA700, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1495} normal block at 0x000001F00B1DA4D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1464} normal block at 0x000001F00B1E1D40, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1451} normal block at 0x000001F00B1E2010, 8 bytes long.
Data: < > 00 00 C1 0C F0 01 00 00
{302} normal block at 0x000001F00B1E2970, 8 bytes long.
Data: < > C0 18 1E 0B F0 01 00 00
{293} normal block at 0x000001F00B1CAC10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001F00B1E2880, 16 bytes long.
Data: < 2 > 08 32 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F00B1E2830, 16 bytes long.
Data: < 1 > E0 31 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F00B1DC4C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001F00B1E27E0, 16 bytes long.
Data: < 1 > B8 31 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F00B1E2B50, 16 bytes long.
Data: < 1 > 90 31 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F00B1E2920, 16 bytes long.
Data: <h1 > 68 31 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F00B1E2100, 16 bytes long.
Data: <@1 > 40 31 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F00B1DA380, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001F00B1E28D0, 16 bytes long.
Data: < > A8 BC 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F00B1DBE00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001F00B1E26F0, 16 bytes long.
Data: < > 80 BC 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F00B1E2600, 16 bytes long.
Data: <X > 58 BC 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F00B1E25B0, 16 bytes long.
Data: <0 > 30 BC 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F00B1E2790, 16 bytes long.
Data: < > 08 BC 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F00B1E1FC0, 16 bytes long.
Data: < > E0 BB 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F00B1E2060, 16 bytes long.
Data: < > B8 BB 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F00B1DC880, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001F00B1E1F20, 16 bytes long.
Data: < > 90 BB 1C 0B F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F00B1CBB90, 320 bytes long.
Data: < > 20 1F 1E 0B F0 01 00 00 80 C8 1D 0B F0 01 00 00
{272} normal block at 0x000001F00B1E2420, 16 bytes long.
Data: < 1 > 20 31 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F00B1E20B0, 16 bytes long.
Data: < 0 > F8 30 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F00B1DC7C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001F00B1E2B00, 16 bytes long.
Data: < 0 > D0 30 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F00B1DBFE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001F00B1E23D0, 16 bytes long.
Data: < 0 > 18 30 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F00B1E2D80, 16 bytes long.
Data: < / > F0 2F 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F00B1E26A0, 16 bytes long.
Data: < / > C8 2F 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F00B1E22E0, 16 bytes long.
Data: < / > A0 2F 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F00B1E2740, 16 bytes long.
Data: <x/ > 78 2F 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F00B1E2330, 16 bytes long.
Data: <P/ > 50 2F 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F00B1E21F0, 16 bytes long.
Data: <0 > 30 A9 1D 0B F0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F00B1DA930, 40 bytes long.
Data: < ! @ > F0 21 1E 0B F0 01 00 00 40 1D 1E 0B F0 01 00 00
{258} normal block at 0x000001F00B1E1F70, 16 bytes long.
Data: <0/ > 30 2F 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F00B1E24C0, 16 bytes long.
Data: < / > 08 2F 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F00B1DC160, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001F00B1E2E70, 16 bytes long.
Data: < . > E0 2E 1E 0B F0 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F00B1E2EE0, 992 bytes long.
Data: <p. ` > 70 2E 1E 0B F0 01 00 00 60 C1 1D 0B F0 01 00 00
{90} normal block at 0x000001F00B1DC820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001F00B1D56C0, 16 bytes long.
Data: <P > 50 A8 1D 0B F0 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001F00B1DA850, 40 bytes long.
Data: < V > C0 56 1D 0B F0 01 00 00 20 C8 1D 0B F0 01 00 00
{67} normal block at 0x000001F00B1D5DF0, 16 bytes long.
Data: < } > 80 EA 98 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F00B1D61B0, 16 bytes long.
Data: <@ } > 40 E9 98 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F00B1D5990, 16 bytes long.
Data: < W } > F8 57 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F00B1D5850, 16 bytes long.
Data: < W } > D8 57 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F00B1D60C0, 16 bytes long.
Data: <P } > 50 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F00B1D6340, 16 bytes long.
Data: <0 } > 30 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F00B1D5BC0, 16 bytes long.
Data: < } > E0 02 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F00B1D6070, 16 bytes long.
Data: < } > 10 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F00B1D5D00, 16 bytes long.
Data: <p } > 70 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F00B1D6020, 16 bytes long.
Data: < } > 18 C0 93 7D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra