Task 38583217
| Name | PFKFB3_A17_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0419_0 |
| Workunit | 31547387 |
| Created | 13 Dec 2025, 22:38:03 UTC |
| Sent | 13 Dec 2025, 22:38:10 UTC |
| Report deadline | 18 Dec 2025, 22:38:10 UTC |
| Received | 14 Dec 2025, 5:00:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642394 |
| Run time | 2 hours 34 min 19 sec |
| CPU time | 2 hours 32 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,466.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.21 MB |
| Peak swap size | 9.87 GB |
| Peak disk usage | 4.68 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:57:52 (16216): wrapper (7.9.26016): starting
09:57:52 (16216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
09:58:00 (16216): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:58:00 (16216): 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) : {3835199} normal block at 0x00000141D76EE970, 8 bytes long.
Data: < h A > 00 00 68 D7 41 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x00000141D9445830, 1080 bytes long.
Data: < > 0C 0C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000141D76E1280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:45:34 (3472): wrapper (7.9.26016): starting
12:45:34 (3472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849882} normal block at 0x000001E84F71E110, 8 bytes long.
Data: < mO > 00 00 6D 4F E8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x000001E84F70DD50, 1080 bytes long.
Data: < v > AC 76 00 00 CD CD CD CD 90 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E84F711580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:51:07 (22540): wrapper (7.9.26016): starting
12:51:07 (22540): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849882} normal block at 0x000002695FA9E3E0, 8 bytes long.
Data: < _i > 00 00 F4 5F 69 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x000002695FA8DD50, 1080 bytes long.
Data: < j > 10 6A 00 00 CD CD CD CD C0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002695FA91500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:16:26 (32096): wrapper (7.9.26016): starting
13:16:26 (32096): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849882} normal block at 0x000002380950E610, 8 bytes long.
Data: < 8 > 00 00 A0 09 38 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x00000238094FDD50, 1080 bytes long.
Data: < M > 8C 4D 00 00 CD CD CD CD B8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000023809500EC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:38:26 (36700): wrapper (7.9.26016): starting
14:38:26 (36700): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849882} normal block at 0x00000206A0AFE010, 8 bytes long.
Data: < > 00 00 FE A0 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x00000206A26EEA90, 1080 bytes long.
Data: < S > F4 53 00 00 CD CD CD CD 18 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000206A0AF1280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:54:41 (36528): wrapper (7.9.26016): starting
15:54:41 (36528): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
self.pdb = PDBFile(self.pdbtopfile)
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\pdbfile.py", line 195, in __init__
existingBonds = set(top.bonds())
^^^^^^^^^^^^^^^^
MemoryError
15:55:23 (36528): C:/Windows/system32/cmd.exe exited; CPU time 4.093750
15:55:23 (36528): app exit status: 0x16
15:55:23 (36528): 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: 459752 bytes.
Dumping objects ->
{3849970} normal block at 0x000001F37E5D4840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849959} normal block at 0x000001F37E5D4530, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849948} normal block at 0x000001F37C725510, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849937} normal block at 0x000001F37C725B30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849926} normal block at 0x000001F37C725890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849895} normal block at 0x000001F37E57AF40, 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) : {3849882} normal block at 0x000001F37C71DE10, 8 bytes long.
Data: < m|ó > 00 00 6D 7C F3 01 00 00
{3848654} normal block at 0x000001F37C71DFF0, 8 bytes long.
Data: <PÝp|ó > 50 DD 70 7C F3 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001F37C7114D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001F37C712830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001F37C726E50, 16 bytes long.
Data: <(sr|ó > 28 73 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F37C726770, 16 bytes long.
Data: < sr|ó > 00 73 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F37C720570, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001F37C726720, 16 bytes long.
Data: <Ørr|ó > D8 72 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F37C7266D0, 16 bytes long.
Data: <°rr|ó > B0 72 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F37C726D10, 16 bytes long.
Data: < rr|ó > 88 72 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F37C726CC0, 16 bytes long.
Data: <`rr|ó > 60 72 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F37C725740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001F37C726680, 16 bytes long.
Data: <8 q|ó > 38 04 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F37C7203F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001F37C726590, 16 bytes long.
Data: < q|ó > 10 04 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F37C726180, 16 bytes long.
Data: <è q|ó > E8 03 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F37C7267C0, 16 bytes long.
Data: <À q|ó > C0 03 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F37C726860, 16 bytes long.
Data: < q|ó > 98 03 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F37C726540, 16 bytes long.
Data: <p q|ó > 70 03 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F37C726C70, 16 bytes long.
Data: <H q|ó > 48 03 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F37C720450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001F37C726270, 16 bytes long.
Data: < q|ó > 20 03 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F37C710320, 320 bytes long.
Data: <pbr|ó P r|ó > 70 62 72 7C F3 01 00 00 50 04 72 7C F3 01 00 00
{281} normal block at 0x000001F37C7265E0, 16 bytes long.
Data: <@rr|ó > 40 72 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F37C726B30, 16 bytes long.
Data: < rr|ó > 18 72 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F37C720D50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001F37C726950, 16 bytes long.
Data: <ðqr|ó > F0 71 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F37C720270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001F37C726A90, 16 bytes long.
Data: <8qr|ó > 38 71 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F37C726E00, 16 bytes long.
Data: < qr|ó > 10 71 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F37C726450, 16 bytes long.
Data: <èpr|ó > E8 70 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F37C726C20, 16 bytes long.
Data: <Àpr|ó > C0 70 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F37C726EF0, 16 bytes long.
Data: < pr|ó > 98 70 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F37C7264F0, 16 bytes long.
Data: <ppr|ó > 70 70 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F37C726D60, 16 bytes long.
Data: <àYr|ó > E0 59 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F37C7259E0, 40 bytes long.
Data: <`mr|ó @¯W~ó > 60 6D 72 7C F3 01 00 00 40 AF 57 7E F3 01 00 00
{267} normal block at 0x000001F37C726810, 16 bytes long.
Data: <Ppr|ó > 50 70 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F37C726AE0, 16 bytes long.
Data: <(pr|ó > 28 70 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F37C720210, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001F37C726B80, 16 bytes long.
Data: < pr|ó > 00 70 72 7C F3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F37C727000, 992 bytes long.
Data: < kr|ó r|ó > 80 6B 72 7C F3 01 00 00 10 02 72 7C F3 01 00 00
{99} normal block at 0x000001F37C720C90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001F37C71E720, 16 bytes long.
Data: <@ q|ó > 40 09 71 7C F3 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001F37C710940, 40 bytes long.
Data: < çq|ó r|ó > 20 E7 71 7C F3 01 00 00 90 0C 72 7C F3 01 00 00
{76} normal block at 0x000001F37C71DBE0, 16 bytes long.
Data: < êý±÷ > 80 EA FD B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F37C71E6D0, 16 bytes long.
Data: <@éý±÷ > 40 E9 FD B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F37C71D9B0, 16 bytes long.
Data: <øWú±÷ > F8 57 FA B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F37C71DB90, 16 bytes long.
Data: <ØWú±÷ > D8 57 FA B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F37C71E810, 16 bytes long.
Data: <P ú±÷ > 50 04 FA B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F37C71E310, 16 bytes long.
Data: <0 ú±÷ > 30 04 FA B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F37C71DDC0, 16 bytes long.
Data: <à ú±÷ > E0 02 FA B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F37C71E900, 16 bytes long.
Data: < ú±÷ > 10 04 FA B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F37C71E630, 16 bytes long.
Data: <p ú±÷ > 70 04 FA B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F37C71DD70, 16 bytes long.
Data: < Àø±÷ > 18 C0 F8 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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