Task 38627300
| Name | cdk8_A07_A15_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9843_1 |
| Workunit | 31577236 |
| Created | 24 Apr 2026, 11:41:39 UTC |
| Sent | 24 Apr 2026, 12:10:20 UTC |
| Report deadline | 29 Apr 2026, 12:10:20 UTC |
| Received | 25 Apr 2026, 1:11:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 505468 |
| Run time | 1 min 48 sec |
| CPU time | 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,612.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 808.88 MB |
| Peak swap size | 7.13 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:08:48 (46208): wrapper (7.9.26016): starting
03:08:48 (46208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
03:08:50 (46208): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:08:50 (46208): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
03:09:42 (46208): C:/Windows/system32/cmd.exe exited; CPU time 45.046875
03:09:42 (46208): app exit status: 0x16
03:09:42 (46208): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 1142883 bytes.
Dumping objects ->
{3835260} normal block at 0x000002D2086F6490, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835249} normal block at 0x000002D2086F6E30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000002D2086F6730, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835227} normal block at 0x000002D2086F6DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x000002D2086F6880, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835185} normal block at 0x000002D20A2FC740, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x000002D20A2D45A0, 141 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) : {3835171} normal block at 0x000002D2086C71B0, 8 bytes long.
Data: < j Ò > 00 00 6A 08 D2 02 00 00
{3834557} normal block at 0x000002D20A2D3A40, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002D2086C6F80, 8 bytes long.
Data: < ”@ Ò > 90 94 40 0A D2 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002D2086D1AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002D2086B61B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002D2086D34D0, 16 bytes long.
Data: <XBm Ò > 58 42 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002D2086D3020, 16 bytes long.
Data: <0Bm Ò > 30 42 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002D2086CC540, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002D2086D32A0, 16 bytes long.
Data: < Bm Ò > 08 42 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D2086D3480, 16 bytes long.
Data: <àAm Ò > E0 41 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D2086D2CB0, 16 bytes long.
Data: <¸Am Ò > B8 41 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002D2086D3200, 16 bytes long.
Data: < Am Ò > 90 41 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D2086CD9C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002D2086D2C60, 16 bytes long.
Data: <Hak Ò > 48 61 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D2086CC120, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002D2086D33E0, 16 bytes long.
Data: < ak Ò > 20 61 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D2086D3700, 16 bytes long.
Data: <ø`k Ò > F8 60 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002D2086D36B0, 16 bytes long.
Data: <Ð`k Ò > D0 60 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D2086D35C0, 16 bytes long.
Data: <¨`k Ò > A8 60 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D2086D2F30, 16 bytes long.
Data: < `k Ò > 80 60 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002D2086D3660, 16 bytes long.
Data: <X`k Ò > 58 60 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D2086CC0C0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x000002D2086D2BC0, 16 bytes long.
Data: <0`k Ò > 30 60 6B 08 D2 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D2086B6030, 320 bytes long.
Data: <À+m Ò ÀÀl Ò > C0 2B 6D 08 D2 02 00 00 C0 C0 6C 08 D2 02 00 00
{274} normal block at 0x000002D2086D2EE0, 16 bytes long.
Data: <pAm Ò > 70 41 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D2086D3340, 16 bytes long.
Data: <HAm Ò > 48 41 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D2086CC660, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002D2086D3250, 16 bytes long.
Data: < Am Ò > 20 41 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D2086CC600, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002D2086D30C0, 16 bytes long.
Data: <h@m Ò > 68 40 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D2086D2B70, 16 bytes long.
Data: <@@m Ò > 40 40 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D2086D2DF0, 16 bytes long.
Data: < @m Ò > 18 40 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D2086D3430, 16 bytes long.
Data: <ð?m Ò > F0 3F 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D2086D3930, 16 bytes long.
Data: <È?m Ò > C8 3F 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002D2086D3610, 16 bytes long.
Data: < ?m Ò > A0 3F 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002D2086D3840, 16 bytes long.
Data: <àØl Ò > E0 D8 6C 08 D2 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002D2086CD8E0, 40 bytes long.
Data: <@8m Ò @Ç/ Ò > 40 38 6D 08 D2 02 00 00 40 C7 2F 0A D2 02 00 00
{260} normal block at 0x000002D2086D3390, 16 bytes long.
Data: < ?m Ò > 80 3F 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002D2086D38E0, 16 bytes long.
Data: <X?m Ò > 58 3F 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002D2086CC360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002D2086D3890, 16 bytes long.
Data: <0?m Ò > 30 3F 6D 08 D2 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002D2086D3F30, 992 bytes long.
Data: < 8m Ò `Ãl Ò > 90 38 6D 08 D2 02 00 00 60 C3 6C 08 D2 02 00 00
{92} normal block at 0x000002D2086CC780, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002D2086C75C0, 16 bytes long.
Data: < Ûl Ò > 80 DB 6C 08 D2 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002D2086CDB80, 40 bytes long.
Data: <Àul Ò Çl Ò > C0 75 6C 08 D2 02 00 00 80 C7 6C 08 D2 02 00 00
{69} normal block at 0x000002D2086C7430, 16 bytes long.
Data: < êä8÷ > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D2086C7A70, 16 bytes long.
Data: <@éä8÷ > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002D2086C6F30, 16 bytes long.
Data: <øWá8÷ > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002D2086C6DF0, 16 bytes long.
Data: <ØWá8÷ > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002D2086C78E0, 16 bytes long.
Data: <P á8÷ > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002D2086C74D0, 16 bytes long.
Data: <0 á8÷ > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002D2086C7250, 16 bytes long.
Data: <à á8÷ > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002D2086C7A20, 16 bytes long.
Data: < á8÷ > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002D2086C6C60, 16 bytes long.
Data: <p á8÷ > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002D2086C7070, 16 bytes long.
Data: < Àß8÷ > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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