Task 38598258
| Name | PTP1B_A18_A03_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND6886_2 |
| Workunit | 31553623 |
| Created | 8 Apr 2026, 9:11:33 UTC |
| Sent | 8 Apr 2026, 9:18:53 UTC |
| Report deadline | 13 Apr 2026, 9:18:53 UTC |
| Received | 8 Apr 2026, 9:28:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643393 |
| Run time | 3 min 42 sec |
| CPU time | 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,753.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 168.52 MB |
| Peak swap size | 3.00 GB |
| Peak disk usage | 2.74 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:22:39 (16604): wrapper (7.9.26016): starting
11:22:39 (16604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A03_0.pdb
QB_A18_A03_0.xml
QB_A18_A03.inpcrd
QB_A18_A03_input.yaml
QB_A18_A03.pdb
QB_A18_A03.prmtop
QB_A18_A03_sys.xml
run.bat
run.sh
11:23:01 (16604): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:01 (16604): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 251, in _openmm_worker_makecontext
self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
_openmm.Context_swiginit(self, _openmm.new_Context(*args))
^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 2
11:23:42 (16604): C:/Windows/system32/cmd.exe exited; CPU time 13.562500
11:23:42 (16604): app exit status: 0x16
11:23:42 (16604): 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: 506341 bytes.
Dumping objects ->
{3836863} normal block at 0x000002428DC465D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836852} normal block at 0x000002428DC46170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836841} normal block at 0x000002428DC46410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3836830} normal block at 0x000002428DC46560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836819} normal block at 0x000002428DC464F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3836788} normal block at 0x000002428DBE9430, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836777} normal block at 0x000002428DC90790, 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) : {3836773} normal block at 0x000002428C066910, 8 bytes long.
Data: < ŒB > 00 00 03 8C 42 02 00 00
{3835482} normal block at 0x000002428DC8FEA0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000002428C066B40, 8 bytes long.
Data: <Àb ŒB > C0 62 05 8C 42 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002428C06F4A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002428C0703E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002428C071250, 16 bytes long.
Data: <x ŒB > 78 19 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002428C0712F0, 16 bytes long.
Data: <P ŒB > 50 19 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002428C0692F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002428C070F80, 16 bytes long.
Data: <( ŒB > 28 19 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002428C0709E0, 16 bytes long.
Data: < ŒB > 00 19 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002428C0708F0, 16 bytes long.
Data: <Ø ŒB > D8 18 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002428C071160, 16 bytes long.
Data: <° ŒB > B0 18 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002428C06B2C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002428C0713E0, 16 bytes long.
Data: <x ŒB > 78 03 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002428C069D10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002428C070800, 16 bytes long.
Data: <P ŒB > 50 03 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002428C070EE0, 16 bytes long.
Data: <( ŒB > 28 03 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002428C070850, 16 bytes long.
Data: < ŒB > 00 03 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002428C070DF0, 16 bytes long.
Data: <Ø ŒB > D8 02 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002428C070E90, 16 bytes long.
Data: <° ŒB > B0 02 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002428C071340, 16 bytes long.
Data: < ŒB > 88 02 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002428C069C50, 32 bytes long.
Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55
{275} normal block at 0x000002428C070DA0, 16 bytes long.
Data: <` ŒB > 60 02 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002428C070260, 320 bytes long.
Data: <  ŒB Pœ ŒB > A0 0D 07 8C 42 02 00 00 50 9C 06 8C 42 02 00 00
{273} normal block at 0x000002428C070E40, 16 bytes long.
Data: < ŒB > 90 18 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002428C071110, 16 bytes long.
Data: <h ŒB > 68 18 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002428C069530, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002428C070FD0, 16 bytes long.
Data: <@ ŒB > 40 18 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002428C069590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002428C0704E0, 16 bytes long.
Data: < ŒB > 88 17 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002428C070F30, 16 bytes long.
Data: <` ŒB > 60 17 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002428C0712A0, 16 bytes long.
Data: <8 ŒB > 38 17 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002428C0707B0, 16 bytes long.
Data: < ŒB > 10 17 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002428C0710C0, 16 bytes long.
Data: <è ŒB > E8 16 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002428C0708A0, 16 bytes long.
Data: <À ŒB > C0 16 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002428C070B70, 16 bytes long.
Data: <`µ ŒB > 60 B5 06 8C 42 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002428C06B560, 40 bytes long.
Data: <p ŒB 0”¾ B > 70 0B 07 8C 42 02 00 00 30 94 BE 8D 42 02 00 00
{259} normal block at 0x000002428C071200, 16 bytes long.
Data: <  ŒB > A0 16 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002428C070760, 16 bytes long.
Data: <x ŒB > 78 16 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002428C069E90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002428C070D50, 16 bytes long.
Data: <P ŒB > 50 16 07 8C 42 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002428C071650, 992 bytes long.
Data: <P ŒB ž ŒB > 50 0D 07 8C 42 02 00 00 90 9E 06 8C 42 02 00 00
{91} normal block at 0x000002428C069BF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002428C066BE0, 16 bytes long.
Data: <е ŒB > D0 B5 06 8C 42 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002428C06B5D0, 40 bytes long.
Data: <àk ŒB ð› ŒB > E0 6B 06 8C 42 02 00 00 F0 9B 06 8C 42 02 00 00
{68} normal block at 0x000002428C066F50, 16 bytes long.
Data: < ê²Wö > 80 EA B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002428C066D70, 16 bytes long.
Data: <@é²Wö > 40 E9 B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002428C066FA0, 16 bytes long.
Data: <øW¯Wö > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002428C067180, 16 bytes long.
Data: <ØW¯Wö > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002428C066B90, 16 bytes long.
Data: <P ¯Wö > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002428C066F00, 16 bytes long.
Data: <0 ¯Wö > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002428C066C30, 16 bytes long.
Data: <à ¯Wö > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002428C066AF0, 16 bytes long.
Data: < ¯Wö > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002428C066550, 16 bytes long.
Data: <p ¯Wö > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002428C066A00, 16 bytes long.
Data: < À­Wö > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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