Task 38616157
| Name | hif2a_2_A28_A11_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND7568_1 |
| Workunit | 31568147 |
| Created | 17 Apr 2026, 18:40:57 UTC |
| Sent | 17 Apr 2026, 18:41:10 UTC |
| Report deadline | 22 Apr 2026, 18:41:10 UTC |
| Received | 17 Apr 2026, 18:51:51 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 33 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 | 207.82 MB |
| Peak swap size | 4.54 GB |
| Peak disk usage | 1.46 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:49:01 (6876): wrapper (7.9.26016): starting
20:49:01 (6876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
20:49:02 (6876): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:49:02 (6876): 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
20:50:00 (6876): C:/Windows/system32/cmd.exe exited; CPU time 33.250000
20:50:00 (6876): app exit status: 0x16
20:50:00 (6876): 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: 623885 bytes.
Dumping objects ->
{3835261} normal block at 0x000001F75FE05E70, 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 0x000001F75FE068F0, 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 0x000001F75FE06AB0, 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 0x000001F75FE06B90, 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 0x000001F75FE06030, 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 0x000001F7619E3E50, 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 0x000001F75FDD65A0, 8 bytes long.
Data: < {a÷ > 00 00 7B 61 F7 01 00 00
{3833947} normal block at 0x000001F75FDD6870, 8 bytes long.
Data: <` §a÷ > 60 1B A7 61 F7 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F75FDE18C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F75FDCD1E0, 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 0x000001F75FDE3210, 16 bytes long.
Data: <8<Þ_÷ > 38 3C DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F75FDE3260, 16 bytes long.
Data: < <Þ_÷ > 10 3C DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F75FDDDBA0, 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 0x000001F75FDE31C0, 16 bytes long.
Data: <è;Þ_÷ > E8 3B DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F75FDE34E0, 16 bytes long.
Data: <À;Þ_÷ > C0 3B DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F75FDE3710, 16 bytes long.
Data: < ;Þ_÷ > 98 3B DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F75FDE3670, 16 bytes long.
Data: <p;Þ_÷ > 70 3B DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F75FDDB310, 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 0x000001F75FDE29A0, 16 bytes long.
Data: <x[Ü_÷ > 78 5B DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F75FDDD840, 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 0x000001F75FDE3170, 16 bytes long.
Data: <P[Ü_÷ > 50 5B DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F75FDE3120, 16 bytes long.
Data: <([Ü_÷ > 28 5B DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F75FDE2AE0, 16 bytes long.
Data: < [Ü_÷ > 00 5B DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F75FDE2C20, 16 bytes long.
Data: <ØZÜ_÷ > D8 5A DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F75FDE2A90, 16 bytes long.
Data: <°ZÜ_÷ > B0 5A DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F75FDE2FE0, 16 bytes long.
Data: < ZÜ_÷ > 88 5A DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F75FDDD780, 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 0x000001F75FDE2CC0, 16 bytes long.
Data: <`ZÜ_÷ > 60 5A DC 5F F7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F75FDC5A60, 320 bytes long.
Data: <À,Þ_÷ ×Ý_÷ > C0 2C DE 5F F7 01 00 00 80 D7 DD 5F F7 01 00 00
{269} normal block at 0x000001F75FDE3620, 16 bytes long.
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{268} normal block at 0x000001F75FDE3080, 16 bytes long.
Data: <(;Þ_÷ > 28 3B DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F75FDDDFC0, 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 0x000001F75FDE3440, 16 bytes long.
Data: < ;Þ_÷ > 00 3B DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F75FDDDDE0, 32 bytes long.
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{264} normal block at 0x000001F75FDE3580, 16 bytes long.
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{263} normal block at 0x000001F75FDE30D0, 16 bytes long.
Data: < :Þ_÷ > 20 3A DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F75FDE3850, 16 bytes long.
Data: <ø9Þ_÷ > F8 39 DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F75FDE2F90, 16 bytes long.
Data: <Ð9Þ_÷ > D0 39 DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F75FDE2DB0, 16 bytes long.
Data: <¨9Þ_÷ > A8 39 DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F75FDE2EA0, 16 bytes long.
Data: < 9Þ_÷ > 80 39 DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F75FDE33F0, 16 bytes long.
Data: <@®Ý_÷ > 40 AE DD 5F F7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F75FDDAE40, 40 bytes long.
Data: <ð3Þ_÷ P>ža÷ > F0 33 DE 5F F7 01 00 00 50 3E 9E 61 F7 01 00 00
{255} normal block at 0x000001F75FDE2BD0, 16 bytes long.
Data: <`9Þ_÷ > 60 39 DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F75FDE2C70, 16 bytes long.
Data: <89Þ_÷ > 38 39 DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F75FDDD5A0, 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 0x000001F75FDE35D0, 16 bytes long.
Data: < 9Þ_÷ > 10 39 DE 5F F7 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001F75FDE3910, 992 bytes long.
Data: <Ð5Þ_÷  ÕÝ_÷ > D0 35 DE 5F F7 01 00 00 A0 D5 DD 5F F7 01 00 00
{87} normal block at 0x000001F75FDDD720, 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 0x000001F75FDD6C80, 16 bytes long.
Data: < ³Ý_÷ > 80 B3 DD 5F F7 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F75FDDB380, 40 bytes long.
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{64} normal block at 0x000001F75FDD6EB0, 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 0x000001F75FDD6960, 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 0x000001F75FDD6CD0, 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 0x000001F75FDD6F50, 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 0x000001F75FDD6DC0, 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 0x000001F75FDD6820, 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 0x000001F75FDD61E0, 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 0x000001F75FDD64B0, 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 0x000001F75FDD6E60, 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 0x000001F75FDD6460, 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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