Task 38625382
| Name | PTP1B_A14_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND4391_1 |
| Workunit | 31575585 |
| Created | 23 Apr 2026, 15:39:37 UTC |
| Sent | 23 Apr 2026, 15:39:41 UTC |
| Report deadline | 28 Apr 2026, 15:39:41 UTC |
| Received | 23 Apr 2026, 15:46:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637617 |
| Run time | 1 min 22 sec |
| CPU time | 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 50,499.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 336.72 MB |
| Peak swap size | 9.18 GB |
| Peak disk usage | 1.56 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:44:00 (76000): wrapper (7.9.26016): starting
17:44:00 (76000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A03_0.pdb
QB_A14_A03_0.xml
QB_A14_A03.inpcrd
QB_A14_A03_input.yaml
QB_A14_A03.pdb
QB_A14_A03.prmtop
QB_A14_A03_sys.xml
run.bat
run.sh
17:44:01 (76000): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:44:01 (76000): 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 'X:\BOINC_Data\02_9002\slots\0\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 'X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\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
17:44:27 (76000): C:/Windows/system32/cmd.exe exited; CPU time 11.703125
17:44:27 (76000): app exit status: 0x16
17:44:27 (76000): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 643563 bytes.
Dumping objects ->
{3835638} normal block at 0x000001EBC23C3DE0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835627} normal block at 0x000001EBC23C38A0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835616} normal block at 0x000001EBC0524D00, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835605} normal block at 0x000001EBC0524C90, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835594} normal block at 0x000001EBC05246E0, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835563} normal block at 0x000001EBC2337340, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835552} normal block at 0x000001EBC2348720, 195 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) : {3835549} normal block at 0x000001EBC051D070, 8 bytes long.
Data: < ¢Àë > 00 00 A2 C0 EB 01 00 00
{3834728} normal block at 0x000001EBC2347C20, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001EBC051D340, 8 bytes long.
Data: <  4Âë > 80 A0 34 C2 EB 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EBC05116C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EBC050E8F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001EBC0526130, 16 bytes long.
Data: <heRÀë > 68 65 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EBC0525870, 16 bytes long.
Data: <@eRÀë > 40 65 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EBC05208D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001EBC05260E0, 16 bytes long.
Data: < eRÀë > 18 65 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EBC0525690, 16 bytes long.
Data: <ðdRÀë > F0 64 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EBC0526090, 16 bytes long.
Data: <ÈdRÀë > C8 64 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EBC0525AF0, 16 bytes long.
Data: < dRÀë > A0 64 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EBC0524AD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001EBC0525FA0, 16 bytes long.
Data: < QÀë > 18 01 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EBC0520F30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001EBC05252D0, 16 bytes long.
Data: <ð QÀë > F0 00 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EBC0526180, 16 bytes long.
Data: <È QÀë > C8 00 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EBC0525550, 16 bytes long.
Data: <  QÀë > A0 00 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EBC0525F50, 16 bytes long.
Data: <x QÀë > 78 00 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EBC0525EB0, 16 bytes long.
Data: <P QÀë > 50 00 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EBC0525FF0, 16 bytes long.
Data: <( QÀë > 28 00 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EBC0520810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001EBC0525E10, 16 bytes long.
Data: < QÀë > 00 00 51 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EBC0510000, 320 bytes long.
Data: < ^RÀë RÀë > 10 5E 52 C0 EB 01 00 00 10 08 52 C0 EB 01 00 00
{272} normal block at 0x000001EBC0525E60, 16 bytes long.
Data: < dRÀë > 80 64 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EBC0525F00, 16 bytes long.
Data: <XdRÀë > 58 64 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EBC0520870, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001EBC05259B0, 16 bytes long.
Data: <0dRÀë > 30 64 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EBC0520ED0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001EBC0525910, 16 bytes long.
Data: <xcRÀë > 78 63 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EBC0525DC0, 16 bytes long.
Data: <PcRÀë > 50 63 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EBC05255F0, 16 bytes long.
Data: <(cRÀë > 28 63 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EBC0525D70, 16 bytes long.
Data: < cRÀë > 00 63 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EBC0525C30, 16 bytes long.
Data: <ØbRÀë > D8 62 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EBC05254B0, 16 bytes long.
Data: <°bRÀë > B0 62 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EBC0525D20, 16 bytes long.
Data: <0HRÀë > 30 48 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EBC0524830, 40 bytes long.
Data: < ]RÀë @s3Âë > 20 5D 52 C0 EB 01 00 00 40 73 33 C2 EB 01 00 00
{258} normal block at 0x000001EBC0526040, 16 bytes long.
Data: < bRÀë > 90 62 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EBC0525A50, 16 bytes long.
Data: <hbRÀë > 68 62 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EBC0520F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001EBC0525B90, 16 bytes long.
Data: <@bRÀë > 40 62 52 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001EBC0526240, 992 bytes long.
Data: < [RÀë RÀë > 90 5B 52 C0 EB 01 00 00 90 0F 52 C0 EB 01 00 00
{90} normal block at 0x000001EBC0521650, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001EBC051D2F0, 16 bytes long.
Data: < ýPÀë > 10 FD 50 C0 EB 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001EBC050FD10, 40 bytes long.
Data: <ðÒQÀë P RÀë > F0 D2 51 C0 EB 01 00 00 50 16 52 C0 EB 01 00 00
{67} normal block at 0x000001EBC051D480, 16 bytes long.
Data: < ê žö > 80 EA 10 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EBC051D430, 16 bytes long.
Data: <@é žö > 40 E9 10 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EBC051D0C0, 16 bytes long.
Data: <øW žö > F8 57 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EBC051DAC0, 16 bytes long.
Data: <ØW žö > D8 57 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EBC051D570, 16 bytes long.
Data: <P žö > 50 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EBC051D8E0, 16 bytes long.
Data: <0 žö > 30 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EBC051DB60, 16 bytes long.
Data: <à žö > E0 02 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EBC051DC00, 16 bytes long.
Data: < žö > 10 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EBC051D930, 16 bytes long.
Data: <p žö > 70 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EBC051D1B0, 16 bytes long.
Data: < À žö > 18 C0 0B 9E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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