Task 38598899

Name p38_A27_A25_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND5973_5
Workunit 31553374
Created 8 Apr 2026, 13:10:00 UTC
Sent 8 Apr 2026, 13:10:16 UTC
Report deadline 13 Apr 2026, 13:10:16 UTC
Received 8 Apr 2026, 13:12:56 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648120
Run time 49 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 48,747.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 54.59 MB
Peak swap size 37.95 MB
Peak disk usage 1.51 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:11:02 (37448): wrapper (7.9.26016): starting
15:11:02 (37448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
15:11:03 (37448): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:11:03 (37448): 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\33\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\33\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\33\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\33\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\33\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\33\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'
15:11:10 (37448): C:/Windows/system32/cmd.exe exited; CPU time 0.000000
15:11:10 (37448): app exit status: 0x16
15:11:10 (37448): 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: 425725 bytes.
Dumping objects ->
{3835616} normal block at 0x000002510CF0A7B0, 48 bytes long.
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{3835605} normal block at 0x000002510CF0A580, 48 bytes long.
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{3835594} normal block at 0x000002510B2003C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835583} normal block at 0x000002510B200350, 48 bytes long.
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{3835572} normal block at 0x000002510B2002E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835541} normal block at 0x000002510CEFAE40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000002510CF0E7A0, 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) : {3835527} normal block at 0x000002510B1FD8E0, 8 bytes long.
 Data: <  b Q   > 00 00 62 0B 51 02 00 00 
{3834719} normal block at 0x000002510CF0E900, 102 bytes long.
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{3833961} normal block at 0x000002510B1FD4D0, 8 bytes long.
 Data: <&#192;&#215;  Q   > C0 D7 1E 0B 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002510B1F0930, 260 bytes long.
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{297} normal block at 0x000002510B1F2090, 80 bytes long.
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{296} normal block at 0x000002510B205C60, 16 bytes long.
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{295} normal block at 0x000002510B205F80, 16 bytes long.
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{294} normal block at 0x000002510B2017A0, 32 bytes long.
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{293} normal block at 0x000002510B205E40, 16 bytes long.
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{292} normal block at 0x000002510B2054E0, 16 bytes long.
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{291} normal block at 0x000002510B206160, 16 bytes long.
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{290} normal block at 0x000002510B205620, 16 bytes long.
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{289} normal block at 0x000002510B200900, 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 0x000002510B205A30, 16 bytes long.
 Data: <&#248;   Q           > F8 07 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002510B200C00, 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 0x000002510B2059E0, 16 bytes long.
 Data: <&#208;   Q           > D0 07 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002510B205530, 16 bytes long.
 Data: <&#168;   Q           > A8 07 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002510B205AD0, 16 bytes long.
 Data: <    Q           > 80 07 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002510B205DA0, 16 bytes long.
 Data: <X   Q           > 58 07 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002510B205940, 16 bytes long.
 Data: <0   Q           > 30 07 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002510B205D50, 16 bytes long.
 Data: <    Q           > 08 07 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002510B2018C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002510B206020, 16 bytes long.
 Data: <&#224;   Q           > E0 06 1F 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002510B1F06E0, 320 bytes long.
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{276} normal block at 0x000002510B206070, 16 bytes long.
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{275} normal block at 0x000002510B205990, 16 bytes long.
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{274} normal block at 0x000002510B200D80, 32 bytes long.
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{273} normal block at 0x000002510B206110, 16 bytes long.
 Data: <@f  Q           > 40 66 20 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002510B2010E0, 32 bytes long.
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{271} normal block at 0x000002510B2062A0, 16 bytes long.
 Data: < e  Q           > 88 65 20 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002510B205FD0, 16 bytes long.
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{269} normal block at 0x000002510B205C10, 16 bytes long.
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{268} normal block at 0x000002510B205D00, 16 bytes long.
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{267} normal block at 0x000002510B2057B0, 16 bytes long.
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{266} normal block at 0x000002510B2055D0, 16 bytes long.
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{264} normal block at 0x000002510B205DF0, 16 bytes long.
 Data: <&#208;   Q           > D0 06 20 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002510B2006D0, 40 bytes long.
 Data: <&#240;]  Q   @&#174;&#239; Q   > F0 5D 20 0B 51 02 00 00 40 AE EF 0C 51 02 00 00 
{262} normal block at 0x000002510B206250, 16 bytes long.
 Data: <&#160;d  Q           > A0 64 20 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002510B205800, 16 bytes long.
 Data: <xd  Q           > 78 64 20 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002510B201140, 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 0x000002510B205A80, 16 bytes long.
 Data: <Pd  Q           > 50 64 20 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002510B206450, 992 bytes long.
 Data: < Z  Q   @   Q   > 80 5A 20 0B 51 02 00 00 40 11 20 0B 51 02 00 00 
{94} normal block at 0x000002510B200DE0, 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 0x000002510B1FD7F0, 16 bytes long.
 Data: <@&#229;  Q           > 40 E5 1E 0B 51 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002510B1EE540, 40 bytes long.
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{71} normal block at 0x000002510B1FD7A0, 16 bytes long.
 Data: < &#234;X&#217;&#246;           > 80 EA 58 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002510B1FD660, 16 bytes long.
 Data: <@&#233;X&#217;&#246;           > 40 E9 58 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002510B1FD480, 16 bytes long.
 Data: <&#248;WU&#217;&#246;           > F8 57 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002510B1FD3E0, 16 bytes long.
 Data: <&#216;WU&#217;&#246;           > D8 57 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002510B1FD930, 16 bytes long.
 Data: <P U&#217;&#246;           > 50 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002510B1FD430, 16 bytes long.
 Data: <0 U&#217;&#246;           > 30 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002510B1FD2F0, 16 bytes long.
 Data: <&#224; U&#217;&#246;           > E0 02 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002510B1FD2A0, 16 bytes long.
 Data: <  U&#217;&#246;           > 10 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002510B1FD890, 16 bytes long.
 Data: <p U&#217;&#246;           > 70 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002510B1FDC00, 16 bytes long.
 Data: < &#192;S&#217;&#246;           > 18 C0 53 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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