Task 38615063
| Name | hif2a_2_A17_A25_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND1248_0 |
| Workunit | 31567374 |
| Created | 17 Apr 2026, 16:12:29 UTC |
| Sent | 17 Apr 2026, 16:12:33 UTC |
| Report deadline | 22 Apr 2026, 16:12:33 UTC |
| Received | 17 Apr 2026, 16:17:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652086 |
| Run time | 2 min 34 sec |
| CPU time | 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,856.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 197.38 MB |
| Peak swap size | 4.53 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
18:14:25 (100): wrapper (7.9.26016): starting
18:14:25 (100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
18:14:27 (100): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:14:27 (100): 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\13\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\13\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\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\13\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\13\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "C:\ProgramData\BOINC\slots\13\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\13\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\13\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
_openmm.Context_swiginit(self, _openmm.new_Context(*args))
^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_INVALID_VALUE (1) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
18:15:24 (100): C:/Windows/system32/cmd.exe exited; CPU time 33.234375
18:15:24 (100): app exit status: 0x16
18:15:24 (100): 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: 537265 bytes.
Dumping objects ->
{3835261} normal block at 0x000001FAB32861E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835250} normal block at 0x000001FAB32868E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001FAB3285ED0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835228} normal block at 0x000001FAB3286090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x000001FAB32864F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835186} normal block at 0x000001FAB4D41630, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835173} normal block at 0x000001FAB3256790, 8 bytes long.
Data: < æ´ú > 00 00 E6 B4 FA 01 00 00
{3833947} normal block at 0x000001FAB3256F60, 8 bytes long.
Data: <pÂÌ´ú > 70 C2 CC B4 FA 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001FAB325C0A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FAB324D640, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001FAB32635E0, 16 bytes long.
Data: < <&³ú > 98 3C 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FAB3262B40, 16 bytes long.
Data: <p<&³ú > 70 3C 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FAB325D6C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001FAB32629B0, 16 bytes long.
Data: <H<&³ú > 48 3C 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FAB32636D0, 16 bytes long.
Data: < <&³ú > 20 3C 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FAB3263680, 16 bytes long.
Data: <ø;&³ú > F8 3B 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FAB3263900, 16 bytes long.
Data: <Ð;&³ú > D0 3B 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FAB325AEA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001FAB3263360, 16 bytes long.
Data: <Xº$³ú > 58 BA 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FAB325DCC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001FAB3262A50, 16 bytes long.
Data: <0º$³ú > 30 BA 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FAB3263770, 16 bytes long.
Data: < º$³ú > 08 BA 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FAB3262D20, 16 bytes long.
Data: <à¹$³ú > E0 B9 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FAB3262AA0, 16 bytes long.
Data: <¸¹$³ú > B8 B9 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FAB3262AF0, 16 bytes long.
Data: < ¹$³ú > 90 B9 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FAB3262C30, 16 bytes long.
Data: <h¹$³ú > 68 B9 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FAB325D4E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001FAB3262A00, 16 bytes long.
Data: <@¹$³ú > 40 B9 24 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FAB324B940, 320 bytes long.
Data: < *&³ú àÔ%³ú > 00 2A 26 B3 FA 01 00 00 E0 D4 25 B3 FA 01 00 00
{269} normal block at 0x000001FAB3263720, 16 bytes long.
Data: <°;&³ú > B0 3B 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FAB3262F00, 16 bytes long.
Data: < ;&³ú > 88 3B 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FAB325DC60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001FAB3263450, 16 bytes long.
Data: <`;&³ú > 60 3B 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FAB325D480, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001FAB3263590, 16 bytes long.
Data: <¨:&³ú > A8 3A 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FAB3262E10, 16 bytes long.
Data: < :&³ú > 80 3A 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FAB3263540, 16 bytes long.
Data: <X:&³ú > 58 3A 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FAB32634F0, 16 bytes long.
Data: <0:&³ú > 30 3A 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FAB3263090, 16 bytes long.
Data: < :&³ú > 08 3A 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FAB3263860, 16 bytes long.
Data: <à9&³ú > E0 39 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FAB32633B0, 16 bytes long.
Data: <°±%³ú > B0 B1 25 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FAB325B1B0, 40 bytes long.
Data: <°3&³ú 0 Ô´ú > B0 33 26 B3 FA 01 00 00 30 16 D4 B4 FA 01 00 00
{255} normal block at 0x000001FAB3263400, 16 bytes long.
Data: <À9&³ú > C0 39 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001FAB3263270, 16 bytes long.
Data: < 9&³ú > 98 39 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FAB325D720, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001FAB3263040, 16 bytes long.
Data: <p9&³ú > 70 39 26 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001FAB3263970, 992 bytes long.
Data: <@0&³ú ×%³ú > 40 30 26 B3 FA 01 00 00 20 D7 25 B3 FA 01 00 00
{87} normal block at 0x000001FAB325D5A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001FAB32565B0, 16 bytes long.
Data: <à³%³ú > E0 B3 25 B3 FA 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001FAB325B3E0, 40 bytes long.
Data: <°e%³ú  Õ%³ú > B0 65 25 B3 FA 01 00 00 A0 D5 25 B3 FA 01 00 00
{64} normal block at 0x000001FAB3256560, 16 bytes long.
Data: < êS ö > 80 EA 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FAB3256330, 16 bytes long.
Data: <@éS ö > 40 E9 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FAB32566A0, 16 bytes long.
Data: <øWP ö > F8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FAB3256D30, 16 bytes long.
Data: <ØWP ö > D8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FAB32562E0, 16 bytes long.
Data: <P P ö > 50 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FAB3256600, 16 bytes long.
Data: <0 P ö > 30 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FAB3256CE0, 16 bytes long.
Data: <à P ö > E0 02 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FAB3256EC0, 16 bytes long.
Data: < P ö > 10 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001FAB3256C90, 16 bytes long.
Data: <p P ö > 70 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001FAB3256510, 16 bytes long.
Data: < ÀN ö > 18 C0 4E 0C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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