Task 38580645
| Name | JNK1_A30_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND8829_0 |
| Workunit | 31545376 |
| Created | 11 Dec 2025, 16:13:09 UTC |
| Sent | 11 Dec 2025, 16:13:14 UTC |
| Report deadline | 16 Dec 2025, 16:13:14 UTC |
| Received | 11 Dec 2025, 16:31:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606121 |
| Run time | 2 min 45 sec |
| CPU time | 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,953.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 387.37 MB |
| Peak swap size | 4.73 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (18) - exit code 195 (0xc3)</message>
<stderr_txt>
17:26:44 (24976): wrapper (7.9.26016): starting
17:26:44 (24976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
17:26:51 (24976): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:26:51 (24976): 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 'E:\ProgramData\BOINC\slots\2\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 'E:\ProgramData\BOINC\slots\2\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 "E:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\2\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 "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
self.system = XmlSerializer.deserialize(input.read())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
return XmlSerializer.deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
return _openmm.XmlSerializer_deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
17:27:23 (24976): C:/Windows/system32/cmd.exe exited; CPU time 20.531250
17:27:23 (24976): app exit status: 0x16
17:27:23 (24976): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 764923 bytes.
Dumping objects ->
{3835331} normal block at 0x000001564D5713A0, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835320} normal block at 0x000001564D570920, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x000001564D571250, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835298} normal block at 0x000001564D570A70, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001564D571020, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835256} normal block at 0x000001564D6AB9C0, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x000001564D798A70, 145 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) : {3835242} normal block at 0x000001564BB166E0, 8 bytes long.
Data: < ®KV > 00 00 AE 4B 56 01 00 00
{3834585} normal block at 0x000001564D798B40, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001564BB16550, 8 bytes long.
Data: <`qdMV > 60 71 64 4D 56 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001564BB215B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001564BB1C0F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001564BB23130, 16 bytes long.
Data: <Ø8 KV > D8 38 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001564BB231D0, 16 bytes long.
Data: <°8 KV > B0 38 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001564BB1C480, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001564BB23220, 16 bytes long.
Data: < 8 KV > 88 38 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001564BB22730, 16 bytes long.
Data: <`8 KV > 60 38 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001564BB22C30, 16 bytes long.
Data: <88 KV > 38 38 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001564BB22690, 16 bytes long.
Data: < 8 KV > 10 38 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001564BB1B210, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001564BB230E0, 16 bytes long.
Data: < $ KV > 88 24 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001564BB1C660, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001564BB22BE0, 16 bytes long.
Data: <`$ KV > 60 24 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001564BB226E0, 16 bytes long.
Data: <8$ KV > 38 24 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001564BB234F0, 16 bytes long.
Data: < $ KV > 10 24 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001564BB234A0, 16 bytes long.
Data: <è# KV > E8 23 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001564BB225F0, 16 bytes long.
Data: <À# KV > C0 23 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001564BB22AF0, 16 bytes long.
Data: < # KV > 98 23 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001564BB1CB40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001564BB22FA0, 16 bytes long.
Data: <p# KV > 70 23 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001564BB22370, 320 bytes long.
Data: < / KV @˱KV > A0 2F B2 4B 56 01 00 00 40 CB B1 4B 56 01 00 00
{270} normal block at 0x000001564BB22640, 16 bytes long.
Data: <ð7 KV > F0 37 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001564BB22B40, 16 bytes long.
Data: <È7 KV > C8 37 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001564BB1C960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001564BB22A00, 16 bytes long.
Data: < 7 KV > A0 37 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001564BB1CCC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001564BB22D20, 16 bytes long.
Data: <è6 KV > E8 36 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001564BB22EB0, 16 bytes long.
Data: <À6 KV > C0 36 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001564BB23450, 16 bytes long.
Data: < 6 KV > 98 36 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001564BB228C0, 16 bytes long.
Data: <p6 KV > 70 36 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001564BB23180, 16 bytes long.
Data: <H6 KV > 48 36 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001564BB22F50, 16 bytes long.
Data: < 6 KV > 20 36 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001564BB23090, 16 bytes long.
Data: < «±KV > 10 AB B1 4B 56 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001564BB1AB10, 40 bytes long.
Data: < 0 KV À¹jMV > 90 30 B2 4B 56 01 00 00 C0 B9 6A 4D 56 01 00 00
{256} normal block at 0x000001564BB23040, 16 bytes long.
Data: < 6 KV > 00 36 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001564BB22FF0, 16 bytes long.
Data: <Ø5 KV > D8 35 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001564BB1C300, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001564BB233B0, 16 bytes long.
Data: <°5 KV > B0 35 B2 4B 56 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001564BB235B0, 992 bytes long.
Data: <°3 KV ñKV > B0 33 B2 4B 56 01 00 00 00 C3 B1 4B 56 01 00 00
{88} normal block at 0x000001564BB1D020, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001564BB15F60, 16 bytes long.
Data: <௱KV > E0 AF B1 4B 56 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001564BB1AFE0, 40 bytes long.
Data: <`_±KV бKV > 60 5F B1 4B 56 01 00 00 20 D0 B1 4B 56 01 00 00
{65} normal block at 0x000001564BB160F0, 16 bytes long.
Data: < êUÅ÷ > 80 EA 55 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001564BB163C0, 16 bytes long.
Data: <@éUÅ÷ > 40 E9 55 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001564BB16C80, 16 bytes long.
Data: <øWRÅ÷ > F8 57 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001564BB16AA0, 16 bytes long.
Data: <ØWRÅ÷ > D8 57 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001564BB16320, 16 bytes long.
Data: <P RÅ÷ > 50 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001564BB16050, 16 bytes long.
Data: <0 RÅ÷ > 30 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001564BB16640, 16 bytes long.
Data: <à RÅ÷ > E0 02 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001564BB161E0, 16 bytes long.
Data: < RÅ÷ > 10 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001564BB168C0, 16 bytes long.
Data: <p RÅ÷ > 70 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001564BB16C30, 16 bytes long.
Data: < ÀPÅ÷ > 18 C0 50 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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