Task 38597899

Name p38_A27_A25_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1436_1
Workunit 31553377
Created 8 Apr 2026, 8:20:20 UTC
Sent 8 Apr 2026, 8:42:38 UTC
Report deadline 13 Apr 2026, 8:42:38 UTC
Received 8 Apr 2026, 9:08:54 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643393
Run time 3 min 17 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 48.15 MB
Peak swap size 35.48 MB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:52:58 (1056): wrapper (7.9.26016): starting
10:52:59 (1056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
10:53:01 (1056): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:53:01 (1056): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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'
10:53:20 (1056): C:/Windows/system32/cmd.exe exited; CPU time 1.953125
10:53:20 (1056): app exit status: 0x16
10:53:20 (1056): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 398877 bytes.
Dumping objects ->
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{3836852} normal block at 0x000001FD0DE406D0, 48 bytes long.
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{3836841} normal block at 0x000001FD0DE40820, 48 bytes long.
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{3836830} normal block at 0x000001FD0DE40510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836819} normal block at 0x000001FD0DE3FE80, 48 bytes long.
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{3836788} normal block at 0x000001FD0DD9ADC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836777} normal block at 0x000001FD0DD72860, 141 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) : {3836773} normal block at 0x000001FD0C216F00, 8 bytes long.
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{3835482} normal block at 0x000001FD0DD72450, 141 bytes long.
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{3833955} normal block at 0x000001FD0C216640, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FD0C2204B0, 260 bytes long.
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{294} normal block at 0x000001FD0C21AB20, 80 bytes long.
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{293} normal block at 0x000001FD0C221C70, 16 bytes long.
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{292} normal block at 0x000001FD0C221C20, 16 bytes long.
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{291} normal block at 0x000001FD0C219740, 32 bytes long.
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{290} normal block at 0x000001FD0C221BD0, 16 bytes long.
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{289} normal block at 0x000001FD0C222030, 16 bytes long.
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{288} normal block at 0x000001FD0C221F40, 16 bytes long.
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{287} normal block at 0x000001FD0C221450, 16 bytes long.
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{286} normal block at 0x000001FD0C21B560, 48 bytes long.
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{285} normal block at 0x000001FD0C221400, 16 bytes long.
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{284} normal block at 0x000001FD0C219F20, 32 bytes long.
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{283} normal block at 0x000001FD0C2214A0, 16 bytes long.
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{281} normal block at 0x000001FD0C221D60, 16 bytes long.
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{280} normal block at 0x000001FD0C2213B0, 16 bytes long.
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{279} normal block at 0x000001FD0C2217C0, 16 bytes long.
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{278} normal block at 0x000001FD0C221FE0, 16 bytes long.
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{277} normal block at 0x000001FD0C221E50, 16 bytes long.
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{276} normal block at 0x000001FD0C219C80, 32 bytes long.
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{275} normal block at 0x000001FD0C2220D0, 16 bytes long.
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{274} normal block at 0x000001FD0C21A9A0, 320 bytes long.
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{273} normal block at 0x000001FD0C221B80, 16 bytes long.
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{272} normal block at 0x000001FD0C221770, 16 bytes long.
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{271} normal block at 0x000001FD0C219DA0, 32 bytes long.
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{270} normal block at 0x000001FD0C221360, 16 bytes long.
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{269} normal block at 0x000001FD0C2190E0, 32 bytes long.
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{268} normal block at 0x000001FD0C221F90, 16 bytes long.
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{267} normal block at 0x000001FD0C2216D0, 16 bytes long.
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{266} normal block at 0x000001FD0C222080, 16 bytes long.
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{265} normal block at 0x000001FD0C222170, 16 bytes long.
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{264} normal block at 0x000001FD0C221A90, 16 bytes long.
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{263} normal block at 0x000001FD0C221630, 16 bytes long.
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{261} normal block at 0x000001FD0C221D10, 16 bytes long.
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{260} normal block at 0x000001FD0C21B5D0, 40 bytes long.
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{259} normal block at 0x000001FD0C221DB0, 16 bytes long.
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{258} normal block at 0x000001FD0C221720, 16 bytes long.
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{257} normal block at 0x000001FD0C219E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001FD0C221310, 16 bytes long.
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{255} normal block at 0x000001FD0C222830, 992 bytes long.
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{91} normal block at 0x000001FD0C219680, 32 bytes long.
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{90} normal block at 0x000001FD0C217220, 16 bytes long.
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{89} normal block at 0x000001FD0C21B1E0, 40 bytes long.
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{68} normal block at 0x000001FD0C216B90, 16 bytes long.
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{67} normal block at 0x000001FD0C2165A0, 16 bytes long.
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{66} normal block at 0x000001FD0C216FA0, 16 bytes long.
 Data: <&#248;W&#175;W&#246;           > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD0C217090, 16 bytes long.
 Data: <&#216;W&#175;W&#246;           > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD0C216B40, 16 bytes long.
 Data: <P &#175;W&#246;           > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD0C216500, 16 bytes long.
 Data: <0 &#175;W&#246;           > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD0C216AF0, 16 bytes long.
 Data: <&#224; &#175;W&#246;           > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FD0C216AA0, 16 bytes long.
 Data: <  &#175;W&#246;           > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FD0C216A00, 16 bytes long.
 Data: <p &#175;W&#246;           > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FD0C216C30, 16 bytes long.
 Data: < &#192;&#173;W&#246;           > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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