Task 38628963

Name cdk8_A31_A23_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7486_4
Workunit 31577434
Created 24 Apr 2026, 23:46:35 UTC
Sent 24 Apr 2026, 23:46:50 UTC
Report deadline 29 Apr 2026, 23:46:50 UTC
Received 25 Apr 2026, 2:34:05 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646979
Run time 1 min
CPU time 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 61.41 MB
Peak swap size 8.69 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:32:06 (30672): wrapper (7.9.26016): starting
11:32:06 (30672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
11:32:07 (30672): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:32:07 (30672): 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.
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 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 359, in loadState
    with open(file, 'r') as f:
         ^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A31_A23_0.xml'
11:32:25 (30672): C:/Windows/system32/cmd.exe exited; CPU time 2.859375
11:32:25 (30672): app exit status: 0x16
11:32:25 (30672): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 431837 bytes.
Dumping objects ->
{3835581} normal block at 0x0000025A5FEF7890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x0000025A5FEF6EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000025A5FE25030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x0000025A5FE25110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x0000025A5FE24FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x0000025A61EAA5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x0000025A61EBD380, 100 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) : {3835492} normal block at 0x0000025A5FE1D470, 8 bytes long.
 Data: <  &#219;_Z   > 00 00 DB 5F 5A 02 00 00 
{3834767} normal block at 0x0000025A61EBBB20, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x0000025A5FE1DCE0, 8 bytes long.
 Data: <@5 aZ   > 40 35 F0 61 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025A5FE11490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025A5FE11D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025A5FE25FF0, 16 bytes long.
 Data: <&#216;m _Z           > D8 6D E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025A5FE26270, 16 bytes long.
 Data: <&#176;m _Z           > B0 6D E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025A5FE20E70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000025A5FE268B0, 16 bytes long.
 Data: < m _Z           > 88 6D E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025A5FE26860, 16 bytes long.
 Data: <`m _Z           > 60 6D E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025A5FE26810, 16 bytes long.
 Data: <8m _Z           > 38 6D E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025A5FE26770, 16 bytes long.
 Data: < m _Z           > 10 6D E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025A5FE25260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025A5FE26720, 16 bytes long.
 Data: <X	 _Z           > 58 09 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025A5FE212F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025A5FE266D0, 16 bytes long.
 Data: <0	 _Z           > 30 09 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025A5FE25F00, 16 bytes long.
 Data: < 	 _Z           > 08 09 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A5FE26360, 16 bytes long.
 Data: <   _Z           > E0 08 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025A5FE25FA0, 16 bytes long.
 Data: <&#184;  _Z           > B8 08 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025A5FE25E10, 16 bytes long.
 Data: <   _Z           > 90 08 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025A5FE26220, 16 bytes long.
 Data: <h  _Z           > 68 08 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025A5FE21A10, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x0000025A5FE26540, 16 bytes long.
 Data: <@  _Z           > 40 08 E1 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025A5FE10840, 320 bytes long.
 Data: <@e _Z      _Z   > 40 65 E2 5F 5A 02 00 00 10 1A E2 5F 5A 02 00 00 
{276} normal block at 0x0000025A5FE261D0, 16 bytes long.
 Data: < l _Z           > F0 6C E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A5FE25C30, 16 bytes long.
 Data: <&#200;l _Z           > C8 6C E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025A5FE21530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000025A5FE262C0, 16 bytes long.
 Data: < l _Z           > A0 6C E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025A5FE21D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000025A5FE25E60, 16 bytes long.
 Data: < k _Z           > E8 6B E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025A5FE25F50, 16 bytes long.
 Data: <&#192;k _Z           > C0 6B E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025A5FE26130, 16 bytes long.
 Data: < k _Z           > 98 6B E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025A5FE25B90, 16 bytes long.
 Data: <pk _Z           > 70 6B E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025A5FE267C0, 16 bytes long.
 Data: <Hk _Z           > 48 6B E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A5FE26630, 16 bytes long.
 Data: < k _Z           > 20 6B E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025A5FE265E0, 16 bytes long.
 Data: < Q _Z           > F0 51 E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025A5FE251F0, 40 bytes long.
 Data: < e _Z   &#192;&#165; aZ   > E0 65 E2 5F 5A 02 00 00 C0 A5 EA 61 5A 02 00 00 
{262} normal block at 0x0000025A5FE26590, 16 bytes long.
 Data: < k _Z           > 00 6B E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025A5FE26040, 16 bytes long.
 Data: <&#216;j _Z           > D8 6A E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025A5FE218F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025A5FE26680, 16 bytes long.
 Data: <&#176;j _Z           > B0 6A E2 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025A5FE26AB0, 992 bytes long.
 Data: < f _Z      _Z   > 80 66 E2 5F 5A 02 00 00 F0 18 E2 5F 5A 02 00 00 
{94} normal block at 0x0000025A5FE21AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025A5FE1DAB0, 16 bytes long.
 Data: <@  _Z           > 40 E5 E0 5F 5A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025A5FE0E540, 40 bytes long.
 Data: <&#176;&#218; _Z   &#208;  _Z   > B0 DA E1 5F 5A 02 00 00 D0 1A E2 5F 5A 02 00 00 
{69} normal block at 0x0000025A5FE1D5B0, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025A5FE1D4C0, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025A5FE1DE20, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025A5FE1DC90, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025A5FE1D650, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025A5FE1E230, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025A5FE1D970, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025A5FE1D920, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025A5FE1D740, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025A5FE1DDD0, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra