Task 38607732
| Name | p38_A27_A25_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND9849_9 |
| Workunit | 31553375 |
| Created | 14 Apr 2026, 13:15:24 UTC |
| Sent | 14 Apr 2026, 13:15:34 UTC |
| Report deadline | 19 Apr 2026, 13:15:34 UTC |
| Received | 14 Apr 2026, 13:19:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642776 |
| Run time | 2 min 4 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,078.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 48.28 MB |
| Peak swap size | 36.80 MB |
| Peak disk usage | 1.43 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:17:16 (14528): wrapper (7.9.26016): starting
15:17:16 (14528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
15:17:19 (14528): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:17:19 (14528): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
self.pdb = PDBFile(self.pdbtopfile)
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\openmm\app\pdbfile.py", line 93, in __init__
inputfile = open(file)
^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A27_A25.pdb'
15:17:39 (14528): C:/Windows/system32/cmd.exe exited; CPU time 0.984375
15:17:39 (14528): app exit status: 0x16
15:17:39 (14528): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 443421 bytes.
Dumping objects ->
{3835318} normal block at 0x000001EDC186DE70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000001EDC186DCB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001EDC186DD20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x000001EDC186D850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x000001EDBF184E80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x000001EDC18BA1B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000001EDC18CEE20, 102 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) : {3835229} normal block at 0x000001EDBF1794C0, 8 bytes long.
Data: < ¿í > 00 00 12 BF ED 01 00 00
{3834583} normal block at 0x000001EDC18CED70, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000001EDBF179AB0, 8 bytes long.
Data: <°Ÿ ¿í > B0 9F 1A BF ED 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001EDBF171640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001EDBF17A610, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001EDBF186E50, 16 bytes long.
Data: <Xu ¿í > 58 75 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001EDBF187030, 16 bytes long.
Data: <0u ¿í > 30 75 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EDBF182320, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001EDBF187120, 16 bytes long.
Data: < u ¿í > 08 75 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
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{295} normal block at 0x000001EDBF186950, 16 bytes long.
Data: <¸t ¿í > B8 74 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EDBF186540, 16 bytes long.
Data: < t ¿í > 90 74 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EDBF184DA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001EDBF186F40, 16 bytes long.
Data: <x ¿í > 78 07 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EDBF182980, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001EDBF187080, 16 bytes long.
Data: <P ¿í > 50 07 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EDBF186B80, 16 bytes long.
Data: <( ¿í > 28 07 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EDBF1864A0, 16 bytes long.
Data: < ¿í > 00 07 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EDBF186C70, 16 bytes long.
Data: <Ø ¿í > D8 06 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EDBF186A90, 16 bytes long.
Data: <° ¿í > B0 06 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EDBF186D60, 16 bytes long.
Data: < ¿í > 88 06 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EDBF182BC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001EDBF186900, 16 bytes long.
Data: <` ¿í > 60 06 17 BF ED 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EDBF170660, 320 bytes long.
Data: < i ¿í À+ ¿í > 00 69 18 BF ED 01 00 00 C0 2B 18 BF ED 01 00 00
{280} normal block at 0x000001EDBF186A40, 16 bytes long.
Data: <pt ¿í > 70 74 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EDBF186EF0, 16 bytes long.
Data: <Ht ¿í > 48 74 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EDBF182920, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001EDBF186310, 16 bytes long.
Data: < t ¿í > 20 74 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EDBF182080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001EDBF1871C0, 16 bytes long.
Data: <hs ¿í > 68 73 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EDBF186AE0, 16 bytes long.
Data: <@s ¿í > 40 73 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EDBF1869A0, 16 bytes long.
Data: < s ¿í > 18 73 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EDBF1864F0, 16 bytes long.
Data: <ðr ¿í > F0 72 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EDBF186270, 16 bytes long.
Data: <Èr ¿í > C8 72 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EDBF1862C0, 16 bytes long.
Data: < r ¿í > A0 72 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EDBF1868B0, 16 bytes long.
Data: <ðN ¿í > F0 4E 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EDBF184EF0, 40 bytes long.
Data: <°h ¿í °¡‹Áí > B0 68 18 BF ED 01 00 00 B0 A1 8B C1 ED 01 00 00
{266} normal block at 0x000001EDBF1869F0, 16 bytes long.
Data: < r ¿í > 80 72 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EDBF186C20, 16 bytes long.
Data: <Xr ¿í > 58 72 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EDBF182620, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001EDBF186360, 16 bytes long.
Data: <0r ¿í > 30 72 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EDBF187230, 992 bytes long.
Data: <`c ¿í & ¿í > 60 63 18 BF ED 01 00 00 20 26 18 BF ED 01 00 00
{98} normal block at 0x000001EDBF181F00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001EDBF1795B0, 16 bytes long.
Data: < J ¿í > 90 4A 18 BF ED 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001EDBF184A90, 40 bytes long.
Data: <°• ¿í ¿í > B0 95 17 BF ED 01 00 00 00 1F 18 BF ED 01 00 00
{75} normal block at 0x000001EDBF179470, 16 bytes long.
Data: < êV-ö > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001EDBF179C90, 16 bytes long.
Data: <@éV-ö > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001EDBF179BF0, 16 bytes long.
Data: <øWS-ö > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001EDBF179BA0, 16 bytes long.
Data: <ØWS-ö > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EDBF1793D0, 16 bytes long.
Data: <P S-ö > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EDBF178F70, 16 bytes long.
Data: <0 S-ö > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EDBF179010, 16 bytes long.
Data: <à S-ö > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EDBF178F20, 16 bytes long.
Data: < S-ö > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EDBF179A10, 16 bytes long.
Data: <p S-ö > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EDBF1798D0, 16 bytes long.
Data: < ÀQ-ö > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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