Task 38607007
| Name | CDK2_A03_A01_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND1078_0 |
| Workunit | 31560709 |
| Created | 14 Apr 2026, 8:29:06 UTC |
| Sent | 14 Apr 2026, 8:32:23 UTC |
| Report deadline | 19 Apr 2026, 8:32:23 UTC |
| Received | 14 Apr 2026, 11:48:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627928 |
| Run time | 30 min 22 sec |
| CPU time | 30 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 84,055.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 688.69 MB |
| Peak swap size | 13.12 GB |
| Peak disk usage | 2.80 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>
10:34:10 (25396): wrapper (7.9.26016): starting
10:34:10 (25396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
10:34:12 (25396): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:34:12 (25396): 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\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 'C:\ProgramData\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835129} normal block at 0x000002242C09FF10, 8 bytes long.
Data: < X,$ > 00 00 58 2C 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002242DDE7670, 1080 bytes long.
Data: < ' > 00 27 00 00 CD CD CD CD EC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002242C092850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:14:45 (32024): wrapper (7.9.26016): starting
13:14:45 (32024): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
13:47:44 (32024): C:/Windows/system32/cmd.exe exited; CPU time 1822.640625
13:47:44 (32024): app exit status: 0x16
13:47:44 (32024): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 30551246 bytes.
Dumping objects ->
{1560} normal block at 0x00000170E7F44E80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x00000170E7F44EF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x00000170E7F45580, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1527} normal block at 0x00000170E7F45190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1516} normal block at 0x00000170E7F45510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1485} normal block at 0x00000170E7F2F720, 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) : {1472} normal block at 0x00000170E7F45F40, 8 bytes long.
Data: < J p > 00 00 4A E8 70 01 00 00
{308} normal block at 0x00000170E7F46530, 8 bytes long.
Data: < H p > 20 48 F4 E7 70 01 00 00
{299} normal block at 0x00000170E7F31D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000170E7F45FE0, 16 bytes long.
Data: <xm p > 78 6D F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000170E7F45E50, 16 bytes long.
Data: <Pm p > 50 6D F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000170E7F40410, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000170E7F45E00, 16 bytes long.
Data: <(m p > 28 6D F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000170E7F460D0, 16 bytes long.
Data: < m p > 00 6D F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000170E7F46670, 16 bytes long.
Data: < l p > D8 6C F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000170E7F45AE0, 16 bytes long.
Data: < l p > B0 6C F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000170E7F45200, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000170E7F45B30, 16 bytes long.
Data: < - p > D8 2D F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000170E7F3FC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000170E7F45A90, 16 bytes long.
Data: < - p > B0 2D F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000170E7F45DB0, 16 bytes long.
Data: < - p > 88 2D F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000170E7F46350, 16 bytes long.
Data: <`- p > 60 2D F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000170E7F45CC0, 16 bytes long.
Data: <8- p > 38 2D F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000170E7F469E0, 16 bytes long.
Data: < - p > 10 2D F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000170E7F46620, 16 bytes long.
Data: < , p > E8 2C F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000170E7F3F990, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000170E7F45EF0, 16 bytes long.
Data: < , p > C0 2C F3 E7 70 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000170E7F32CC0, 320 bytes long.
Data: < ^ p p > F0 5E F4 E7 70 01 00 00 90 F9 F3 E7 70 01 00 00
{278} normal block at 0x00000170E7F465D0, 16 bytes long.
Data: < l p > 90 6C F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000170E7F46990, 16 bytes long.
Data: <hl p > 68 6C F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000170E7F403B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000170E7F466C0, 16 bytes long.
Data: <@l p > 40 6C F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000170E7F3F8D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000170E7F46580, 16 bytes long.
Data: < k p > 88 6B F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000170E7F45F90, 16 bytes long.
Data: <`k p > 60 6B F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000170E7F467B0, 16 bytes long.
Data: <8k p > 38 6B F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000170E7F45C20, 16 bytes long.
Data: < k p > 10 6B F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000170E7F46760, 16 bytes long.
Data: < j p > E8 6A F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000170E7F46260, 16 bytes long.
Data: < j p > C0 6A F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000170E7F45C70, 16 bytes long.
Data: < T p > A0 54 F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000170E7F454A0, 40 bytes long.
Data: <p\ p p > 70 5C F4 E7 70 01 00 00 20 F7 F2 E7 70 01 00 00
{264} normal block at 0x00000170E7F45BD0, 16 bytes long.
Data: < j p > A0 6A F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000170E7F45EA0, 16 bytes long.
Data: <xj p > 78 6A F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000170E7F40530, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000170E7F46210, 16 bytes long.
Data: <Pj p > 50 6A F4 E7 70 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000170E7F46A50, 992 bytes long.
Data: < b p 0 p > 10 62 F4 E7 70 01 00 00 30 05 F4 E7 70 01 00 00
{96} normal block at 0x00000170E7F400B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000170E7F3E2F0, 16 bytes long.
Data: <@ p > 40 D7 F2 E7 70 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000170E7F2D740, 40 bytes long.
Data: < p p > F0 E2 F3 E7 70 01 00 00 B0 00 F4 E7 70 01 00 00
{73} normal block at 0x00000170E7F3E0C0, 16 bytes long.
Data: < i > 80 EA 69 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000170E7F3E3E0, 16 bytes long.
Data: <@ i > 40 E9 69 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000170E7F3D940, 16 bytes long.
Data: < Wf > F8 57 66 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000170E7F3DB20, 16 bytes long.
Data: < Wf > D8 57 66 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000170E7F3E1B0, 16 bytes long.
Data: <P f > 50 04 66 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000170E7F3DEE0, 16 bytes long.
Data: <0 f > 30 04 66 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000170E7F3DE90, 16 bytes long.
Data: < f > E0 02 66 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000170E7F3E200, 16 bytes long.
Data: < f > 10 04 66 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000170E7F3DD50, 16 bytes long.
Data: <p f > 70 04 66 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000170E7F3E430, 16 bytes long.
Data: < d > 18 C0 64 19 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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