Task 38583949
| Name | JNK1_A28_A21_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND6850_0 |
| Workunit | 31547934 |
| Created | 14 Dec 2025, 23:59:51 UTC |
| Sent | 14 Dec 2025, 23:59:55 UTC |
| Report deadline | 19 Dec 2025, 23:59:55 UTC |
| Received | 15 Dec 2025, 0:22:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 624957 |
| Run time | 2 min 49 sec |
| CPU time | 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,882.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 109.18 MB |
| Peak swap size | 5.73 GB |
| Peak disk usage | 1.47 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:19:29 (20068): wrapper (7.9.26016): starting
18:19:29 (20068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A21_0.pdb
QB_A28_A21_0.xml
QB_A28_A21_equil.pdb
QB_A28_A21.inpcrd
QB_A28_A21_input.yaml
QB_A28_A21_mdlambda.pdb
QB_A28_A21_min.pdb
QB_A28_A21_npt.pdb
QB_A28_A21_out_merged_nowater.pdb
QB_A28_A21.pdb
QB_A28_A21.prmtop
QB_A28_A21_sys.xml
QB_A28_A21_therm.pdb
run.bat
run.sh
18:19:31 (20068): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:19:31 (20068): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
self.pdb = PDBFile(self.pdbtopfile)
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\pdbfile.py", line 95, in __init__
pdb = PdbStructure(inputfile, load_all_models=True, extraParticleIdentifier=extraParticleIdentifier)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\internal\pdbstructure.py", line 153, in __init__
self._load(input_stream)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\internal\pdbstructure.py", line 165, in _load
self._add_atom(Atom(pdb_line, self, self.extraParticleIdentifier))
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\internal\pdbstructure.py", line 299, in _add_atom
self._current_model._add_atom(atom)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\internal\pdbstructure.py", line 350, in _add_atom
self._current_chain._add_atom(atom)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\internal\pdbstructure.py", line 432, in _add_atom
self._add_residue(Residue(atom.residue_name_with_spaces, atom.residue_number, atom.insertion_code, atom.alternate_location_indicator))
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\internal\pdbstructure.py", line 457, in _add_residue
self.residues_by_number[residue.number] = residue
~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^
MemoryError
18:20:40 (20068): C:/Windows/system32/cmd.exe exited; CPU time 2.453125
18:20:40 (20068): app exit status: 0x16
18:20:40 (20068): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1027173 bytes.
Dumping objects ->
{3835258} normal block at 0x000001D6CB9286D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001D6C9BE48E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001D6C9BE4720, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835225} normal block at 0x000001D6C9BE46B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x000001D6C9BE4640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835183} normal block at 0x000001D6CB933930, 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) : {3835170} normal block at 0x000001D6C9BDD580, 8 bytes long.
Data: < mËÖ > 00 00 6D CB D6 01 00 00
{3833965} normal block at 0x000001D6C9BDCC20, 8 bytes long.
Data: < D ËÖ > 90 44 99 CB D6 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D6C9BD1990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001D6C9BCF9A0, 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 0x000001D6C9BE53C0, 16 bytes long.
Data: < b¾ÉÖ > 98 62 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D6C9BE5CD0, 16 bytes long.
Data: <pb¾ÉÖ > 70 62 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D6C9BE1140, 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 0x000001D6C9BE5E60, 16 bytes long.
Data: <Hb¾ÉÖ > 48 62 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D6C9BE5C30, 16 bytes long.
Data: < b¾ÉÖ > 20 62 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D6C9BE57D0, 16 bytes long.
Data: <øa¾ÉÖ > F8 61 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D6C9BE52D0, 16 bytes long.
Data: <Ða¾ÉÖ > D0 61 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D6C9BE44F0, 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 0x000001D6C9BE5B40, 16 bytes long.
Data: < ³¼ÉÖ > 98 B3 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D6C9BE10E0, 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 0x000001D6C9BE59B0, 16 bytes long.
Data: <p³¼ÉÖ > 70 B3 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D6C9BE5C80, 16 bytes long.
Data: <H³¼ÉÖ > 48 B3 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D6C9BE5550, 16 bytes long.
Data: < ³¼ÉÖ > 20 B3 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D6C9BE5730, 16 bytes long.
Data: <ø²¼ÉÖ > F8 B2 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D6C9BE5B90, 16 bytes long.
Data: <в¼ÉÖ > D0 B2 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D6C9BE5280, 16 bytes long.
Data: <¨²¼ÉÖ > A8 B2 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D6C9BE0D20, 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 0x000001D6C9BE5370, 16 bytes long.
Data: < ²¼ÉÖ > 80 B2 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D6C9BCB280, 320 bytes long.
Data: <pS¾ÉÖ ¾ÉÖ > 70 53 BE C9 D6 01 00 00 20 0D BE C9 D6 01 00 00
{278} normal block at 0x000001D6C9BE5820, 16 bytes long.
Data: <°a¾ÉÖ > B0 61 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D6C9BE5780, 16 bytes long.
Data: < a¾ÉÖ > 88 61 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D6C9BE0900, 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 0x000001D6C9BE5320, 16 bytes long.
Data: <`a¾ÉÖ > 60 61 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D6C9BE1380, 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 0x000001D6C9BE56E0, 16 bytes long.
Data: <¨`¾ÉÖ > A8 60 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D6C9BE5960, 16 bytes long.
Data: < `¾ÉÖ > 80 60 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D6C9BE54B0, 16 bytes long.
Data: <X`¾ÉÖ > 58 60 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D6C9BE5230, 16 bytes long.
Data: <0`¾ÉÖ > 30 60 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D6C9BE5190, 16 bytes long.
Data: < `¾ÉÖ > 08 60 BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D6C9BE5410, 16 bytes long.
Data: <à_¾ÉÖ > E0 5F BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D6C9BE5910, 16 bytes long.
Data: <0J¾ÉÖ > 30 4A BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D6C9BE4A30, 40 bytes long.
Data: < Y¾ÉÖ 09“ËÖ > 10 59 BE C9 D6 01 00 00 30 39 93 CB D6 01 00 00
{264} normal block at 0x000001D6C9BE5DC0, 16 bytes long.
Data: <À_¾ÉÖ > C0 5F BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D6C9BE5BE0, 16 bytes long.
Data: < _¾ÉÖ > 98 5F BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D6C9BE0EA0, 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 0x000001D6C9BE58C0, 16 bytes long.
Data: <p_¾ÉÖ > 70 5F BE C9 D6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D6C9BE5F70, 992 bytes long.
Data: <ÀX¾ÉÖ   ¾ÉÖ > C0 58 BE C9 D6 01 00 00 A0 0E BE C9 D6 01 00 00
{96} normal block at 0x000001D6C9BE1020, 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 0x000001D6C9BDD3A0, 16 bytes long.
Data: <PżÉÖ > 50 C5 BC C9 D6 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001D6C9BCC550, 40 bytes long.
Data: < Ó½ÉÖ ¾ÉÖ > A0 D3 BD C9 D6 01 00 00 20 10 BE C9 D6 01 00 00
{73} normal block at 0x000001D6C9BDD530, 16 bytes long.
Data: < êo¹ö > 80 EA 6F B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D6C9BDD3F0, 16 bytes long.
Data: <@éo¹ö > 40 E9 6F B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D6C9BDD080, 16 bytes long.
Data: <øWl¹ö > F8 57 6C B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D6C9BDCFE0, 16 bytes long.
Data: <ØWl¹ö > D8 57 6C B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D6C9BDCBD0, 16 bytes long.
Data: <P l¹ö > 50 04 6C B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D6C9BDD210, 16 bytes long.
Data: <0 l¹ö > 30 04 6C B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D6C9BDD490, 16 bytes long.
Data: <à l¹ö > E0 02 6C B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D6C9BDD0D0, 16 bytes long.
Data: < l¹ö > 10 04 6C B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D6C9BDCE00, 16 bytes long.
Data: <p l¹ö > 70 04 6C B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D6C9BDCDB0, 16 bytes long.
Data: < Àj¹ö > 18 C0 6A B9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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