Task 38616521
| Name | MCL1_A02_A14_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND4465_0 |
| Workunit | 31568380 |
| Created | 17 Apr 2026, 21:09:28 UTC |
| Sent | 17 Apr 2026, 21:09:54 UTC |
| Report deadline | 22 Apr 2026, 21:09:54 UTC |
| Received | 17 Apr 2026, 21:21:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 607118 |
| Run time | 3 min 22 sec |
| CPU time | 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,692.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 226.77 MB |
| Peak swap size | 9.07 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>
00:13:01 (8676): wrapper (7.9.26016): starting
00:13:01 (8676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
00:13:03 (8676): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:13:03 (8676): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "C:\ProgramData\BOINC\slots\14\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\14\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\14\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_NO_DEVICE (100) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
00:13:46 (8676): C:/Windows/system32/cmd.exe exited; CPU time 24.562500
00:13:46 (8676): app exit status: 0x16
00:13:46 (8676): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 469025 bytes.
Dumping objects ->
{3835309} normal block at 0x000001C0C87C0B50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001C0C87C0E60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001C0C87C0AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835276} normal block at 0x000001C0C87C1560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000001C0C87C13A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835234} normal block at 0x000001C0C886BB20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001C0C8805EC0, 180 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) : {3835220} normal block at 0x000001C0C6BF6A20, 8 bytes long.
Data: < ºÆÀ > 00 00 BA C6 C0 01 00 00
{3834574} normal block at 0x000001C0C8805FB0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001C0C6BF7150, 8 bytes long.
Data: <Ð ÈÀ > D0 10 7F C8 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C0C6BFC160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C0C6BEA640, 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 0x000001C0C6C02830, 16 bytes long.
Data: <X7ÀÆÀ > 58 37 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C0C6C02F60, 16 bytes long.
Data: <07ÀÆÀ > 30 37 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C0C6BFE030, 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 0x000001C0C6C02DD0, 16 bytes long.
Data: < 7ÀÆÀ > 08 37 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C0C6C03000, 16 bytes long.
Data: <à6ÀÆÀ > E0 36 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C0C6C02F10, 16 bytes long.
Data: <¸6ÀÆÀ > B8 36 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C0C6C02CE0, 16 bytes long.
Data: <6ÀÆÀ > 90 36 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C0C6BFE8B0, 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 0x000001C0C6C03230, 16 bytes long.
Data: <(º¾ÆÀ > 28 BA BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C0C6BFDEB0, 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 0x000001C0C6C02C90, 16 bytes long.
Data: < º¾ÆÀ > 00 BA BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C0C6C02BF0, 16 bytes long.
Data: <Ø ¾ÆÀ > D8 B9 BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C0C6C026F0, 16 bytes long.
Data: <° ¾ÆÀ > B0 B9 BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C0C6C02BA0, 16 bytes long.
Data: < ¾ÆÀ > 88 B9 BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C0C6C024C0, 16 bytes long.
Data: <` ¾ÆÀ > 60 B9 BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C0C6C029C0, 16 bytes long.
Data: <8 ¾ÆÀ > 38 B9 BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C0C6BFDC10, 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 0x000001C0C6C02B50, 16 bytes long.
Data: < ¾ÆÀ > 10 B9 BE C6 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C0C6BEB910, 320 bytes long.
Data: <P+ÀÆÀ Ü¿ÆÀ > 50 2B C0 C6 C0 01 00 00 10 DC BF C6 C0 01 00 00
{269} normal block at 0x000001C0C6C026A0, 16 bytes long.
Data: <p6ÀÆÀ > 70 36 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C0C6C02600, 16 bytes long.
Data: <H6ÀÆÀ > 48 36 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C0C6BFD550, 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 0x000001C0C6C02E20, 16 bytes long.
Data: < 6ÀÆÀ > 20 36 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C0C6BFE150, 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 0x000001C0C6C033C0, 16 bytes long.
Data: <h5ÀÆÀ > 68 35 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C0C6C02970, 16 bytes long.
Data: <@5ÀÆÀ > 40 35 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C0C6C028D0, 16 bytes long.
Data: < 5ÀÆÀ > 18 35 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C0C6C02D80, 16 bytes long.
Data: <ð4ÀÆÀ > F0 34 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C0C6C02650, 16 bytes long.
Data: <È4ÀÆÀ > C8 34 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C0C6C027E0, 16 bytes long.
Data: < 4ÀÆÀ > A0 34 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C0C6C025B0, 16 bytes long.
Data: <àê¿ÆÀ > E0 EA BF C6 C0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C0C6BFEAE0, 40 bytes long.
Data: <°%ÀÆÀ »†ÈÀ > B0 25 C0 C6 C0 01 00 00 20 BB 86 C8 C0 01 00 00
{255} normal block at 0x000001C0C6C03050, 16 bytes long.
Data: <€4ÀÆÀ > 80 34 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C0C6C03320, 16 bytes long.
Data: <X4ÀÆÀ > 58 34 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C0C6BFD430, 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 0x000001C0C6C02A60, 16 bytes long.
Data: <04ÀÆÀ > 30 34 C0 C6 C0 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001C0C6C03430, 992 bytes long.
Data: <`*ÀÆÀ 0Ô¿ÆÀ > 60 2A C0 C6 C0 01 00 00 30 D4 BF C6 C0 01 00 00
{87} normal block at 0x000001C0C6BFD8B0, 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 0x000001C0C6BF7010, 16 bytes long.
Data: <àã¿ÆÀ > E0 E3 BF C6 C0 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001C0C6BFE3E0, 40 bytes long.
Data: < p¿ÆÀ °Ø¿ÆÀ > 10 70 BF C6 C0 01 00 00 B0 D8 BF C6 C0 01 00 00
{64} normal block at 0x000001C0C6BF6C00, 16 bytes long.
Data: <€ê,'ö > 80 EA 2C 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C0C6BF6480, 16 bytes long.
Data: <@é,'ö > 40 E9 2C 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C0C6BF6FC0, 16 bytes long.
Data: <øW)'ö > F8 57 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C0C6BF6F70, 16 bytes long.
Data: <ØW)'ö > D8 57 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C0C6BF6430, 16 bytes long.
Data: <P )'ö > 50 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C0C6BF7100, 16 bytes long.
Data: <0 )'ö > 30 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C0C6BF6BB0, 16 bytes long.
Data: <à )'ö > E0 02 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C0C6BF70B0, 16 bytes long.
Data: < )'ö > 10 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C0C6BF6B60, 16 bytes long.
Data: <p )'ö > 70 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C0C6BF6390, 16 bytes long.
Data: < À''ö > 18 C0 27 27 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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