Task 38614178
| Name | tnks2_A04_A09_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND0848_0 |
| Workunit | 31566561 |
| Created | 17 Apr 2026, 10:02:13 UTC |
| Sent | 17 Apr 2026, 10:02:16 UTC |
| Report deadline | 22 Apr 2026, 10:02:16 UTC |
| Received | 17 Apr 2026, 17:01:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609950 |
| Run time | 6 hours 51 min 56 sec |
| CPU time | 6 hours 51 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,440.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 519.66 MB |
| Peak swap size | 12.78 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:05:01 (5868): wrapper (7.9.26016): starting
06:05:01 (5868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A09_0.pdb
QB_A04_A09_0.xml
QB_A04_A09.inpcrd
QB_A04_A09_input.yaml
QB_A04_A09.pdb
QB_A04_A09.prmtop
QB_A04_A09_sys.xml
run.bat
run.sh
06:05:04 (5868): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:05:04 (5868): 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\35\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\35\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\35\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\async_re.py", line 333, in scheduleJobs
self._sync_checkpointing(checkpoint_frequency, current_samples, new_samples)
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\async_re.py", line 369, in _sync_checkpointing
self.openmm_replicas[i].save_checkpoint()
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\ommreplica.py", line 90, in save_checkpoint
self.worker.simulation.saveState(ckptfile)
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\app\simulation.py", line 342, in saveState
xml = mm.XmlSerializer.serialize(state)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\openmm.py", line 19607, in serialize
return XmlSerializer._serializeState(object)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\openmm.py", line 19585, in _serializeState
return _openmm.XmlSerializer__serializeState(object)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
12:59:22 (5868): C:/Windows/system32/cmd.exe exited; CPU time 24716.812500
12:59:22 (5868): app exit status: 0x16
12:59:22 (5868): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 502536663 bytes.
Dumping objects ->
{3835280} normal block at 0x000002A120F549A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000002A120F550A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000002A11F1F6360, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835247} normal block at 0x000002A11F1F62F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000002A11F1F6210, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835205} normal block at 0x000002A120EF9C50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000002A11F240830, 140 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) : {3835191} normal block at 0x000002A11F1EE580, 8 bytes long.
Data: < a ¡ > 00 00 61 1F A1 02 00 00
{3834571} normal block at 0x000002A11F241600, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000002A11F1EEE90, 8 bytes long.
Data: < [ø ¡ > 10 5B F8 20 A1 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002A11F1E2160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002A11F1E2870, 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 0x000002A11F1F70A0, 16 bytes long.
Data: < y ¡ > 88 79 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002A11F1F72D0, 16 bytes long.
Data: <`y ¡ > 60 79 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002A11F1F09A0, 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 0x000002A11F1F6D30, 16 bytes long.
Data: <8y ¡ > 38 79 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002A11F1F6880, 16 bytes long.
Data: < y ¡ > 10 79 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A11F1F7280, 16 bytes long.
Data: <èx ¡ > E8 78 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A11F1F6BA0, 16 bytes long.
Data: <Àx ¡ > C0 78 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A11F1F5DB0, 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 0x000002A11F1F6B50, 16 bytes long.
Data: <8e ¡ > 38 65 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A11F1F1060, 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 0x000002A11F1F71E0, 16 bytes long.
Data: < e ¡ > 10 65 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A11F1F6BF0, 16 bytes long.
Data: <èd ¡ > E8 64 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A11F1F6B00, 16 bytes long.
Data: <Àd ¡ > C0 64 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A11F1F69C0, 16 bytes long.
Data: < d ¡ > 98 64 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A11F1F68D0, 16 bytes long.
Data: <pd ¡ > 70 64 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A11F1F7190, 16 bytes long.
Data: <Hd ¡ > 48 64 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A11F1F0E20, 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 0x000002A11F1F6830, 16 bytes long.
Data: < d ¡ > 20 64 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A11F1F6420, 320 bytes long.
Data: <0h ¡ ¡ > 30 68 1F 1F A1 02 00 00 20 0E 1F 1F A1 02 00 00
{278} normal block at 0x000002A11F1F7140, 16 bytes long.
Data: < x ¡ > A0 78 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A11F1F67E0, 16 bytes long.
Data: <xx ¡ > 78 78 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A11F1F07C0, 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 0x000002A11F1F70F0, 16 bytes long.
Data: <Px ¡ > 50 78 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A11F1F0DC0, 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 0x000002A11F1F7050, 16 bytes long.
Data: < w ¡ > 98 77 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A11F1F6DD0, 16 bytes long.
Data: <pw ¡ > 70 77 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A11F1F6C40, 16 bytes long.
Data: <Hw ¡ > 48 77 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A11F1F6790, 16 bytes long.
Data: < w ¡ > 20 77 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A11F1F6740, 16 bytes long.
Data: <øv ¡ > F8 76 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A11F1F7410, 16 bytes long.
Data: <Ðv ¡ > D0 76 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A11F1F7500, 16 bytes long.
Data: <À` ¡ > C0 60 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A11F1F60C0, 40 bytes long.
Data: < u ¡ Pœï ¡ > 00 75 1F 1F A1 02 00 00 50 9C EF 20 A1 02 00 00
{264} normal block at 0x000002A11F1F73C0, 16 bytes long.
Data: <°v ¡ > B0 76 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A11F1F7320, 16 bytes long.
Data: < v ¡ > 88 76 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A11F1F0AC0, 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 0x000002A11F1F6970, 16 bytes long.
Data: <`v ¡ > 60 76 1F 1F A1 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A11F1F7660, 992 bytes long.
Data: <pi ¡ À ¡ > 70 69 1F 1F A1 02 00 00 C0 0A 1F 1F A1 02 00 00
{96} normal block at 0x000002A11F1F11E0, 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 0x000002A11F1EE300, 16 bytes long.
Data: < È ¡ > 20 C8 1D 1F A1 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002A11F1DC820, 40 bytes long.
Data: < ã ¡ à ¡ > 00 E3 1E 1F A1 02 00 00 E0 11 1F 1F A1 02 00 00
{73} normal block at 0x000002A11F1EEE40, 16 bytes long.
Data: < êÛ·ö > 80 EA DB B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002A11F1EE6C0, 16 bytes long.
Data: <@éÛ·ö > 40 E9 DB B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002A11F1EE530, 16 bytes long.
Data: <øWØ·ö > F8 57 D8 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002A11F1EED50, 16 bytes long.
Data: <ØWØ·ö > D8 57 D8 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A11F1EE210, 16 bytes long.
Data: <P Ø·ö > 50 04 D8 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A11F1EED00, 16 bytes long.
Data: <0 Ø·ö > 30 04 D8 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A11F1EEB70, 16 bytes long.
Data: <à Ø·ö > E0 02 D8 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A11F1EEAD0, 16 bytes long.
Data: < Ø·ö > 10 04 D8 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A11F1EECB0, 16 bytes long.
Data: <p Ø·ö > 70 04 D8 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A11F1EE170, 16 bytes long.
Data: < ÀÖ·ö > 18 C0 D6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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