Task 38601105

Name p38_A27_A25_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND4492_4
Workunit 31553378
Created 9 Apr 2026, 10:25:56 UTC
Sent 9 Apr 2026, 10:26:03 UTC
Report deadline 14 Apr 2026, 10:26:03 UTC
Received 9 Apr 2026, 16:45:16 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 649791
Run time 1 min
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 11.49 MB
Peak swap size 6.23 MB
Peak disk usage 1.51 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:43:24 (29304): wrapper (7.9.26016): starting
18:43:24 (29304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
18:43:25 (29304): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:43:25 (29304): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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'
18:43:33 (29304): C:/Windows/system32/cmd.exe exited; CPU time 0.000000
18:43:33 (29304): app exit status: 0x16
18:43:33 (29304): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 301975 bytes.
Dumping objects ->
{3835225} normal block at 0x0000023536142A50, 48 bytes long.
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{3835214} normal block at 0x0000023536143930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000023536142CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000023536142EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000235360BD880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000023537F68600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002353611FB70, 140 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) : {3835136} normal block at 0x00000235360B6190, 8 bytes long.
 Data: <  &#189;75   > 00 00 BD 37 35 02 00 00 
{3834534} normal block at 0x000002353611F5C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000235360B6820, 8 bytes long.
 Data: < &#241; 65   > 00 F1 0F 36 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000235360BDE00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000235360A67D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000235360BF880, 16 bytes long.
 Data: <&#200;  65           > C8 02 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000235360BF060, 16 bytes long.
 Data: <&#160;  65           > A0 02 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000235360B9A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000235360BF330, 16 bytes long.
 Data: <x  65           > 78 02 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000235360BF7E0, 16 bytes long.
 Data: <P  65           > 50 02 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000235360BF790, 16 bytes long.
 Data: <(  65           > 28 02 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000235360BFA10, 16 bytes long.
 Data: <   65           > 00 02 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000235360BD9D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000235360BF5B0, 16 bytes long.
 Data: <   65           > 18 90 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000235360B9C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000235360BEE80, 16 bytes long.
 Data: <&#240;  65           > F0 8F 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000235360BFAB0, 16 bytes long.
 Data: <&#200;  65           > C8 8F 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000235360BFC40, 16 bytes long.
 Data: <&#160;  65           > A0 8F 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000235360BF920, 16 bytes long.
 Data: <x  65           > 78 8F 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000235360BEE30, 16 bytes long.
 Data: <P  65           > 50 8F 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000235360BF740, 16 bytes long.
 Data: <(  65           > 28 8F 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000235360B94F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000235360BFD80, 16 bytes long.
 Data: <   65           > 00 8F 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000235360B8F00, 320 bytes long.
 Data: < &#253; 65   &#240;&#148; 65   > 80 FD 0B 36 35 02 00 00 F0 94 0B 36 35 02 00 00 
{270} normal block at 0x00000235360BFA60, 16 bytes long.
 Data: <&#224;  65           > E0 01 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000235360BFCE0, 16 bytes long.
 Data: <&#184;  65           > B8 01 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000235360BA090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000235360BF0B0, 16 bytes long.
 Data: <   65           > 90 01 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000235360B9850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000235360BF8D0, 16 bytes long.
 Data: <&#216;  65           > D8 00 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000235360BF2E0, 16 bytes long.
 Data: <&#176;  65           > B0 00 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000235360BF560, 16 bytes long.
 Data: <   65           > 88 00 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000235360BF290, 16 bytes long.
 Data: <`  65           > 60 00 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000235360BF6A0, 16 bytes long.
 Data: <8  65           > 38 00 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000235360BEED0, 16 bytes long.
 Data: <   65           > 10 00 0C 36 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000235360BF650, 16 bytes long.
 Data: <&#176;&#218; 65           > B0 DA 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000235360BDAB0, 40 bytes long.
 Data: <P&#246; 65    &#134;&#246;75   > 50 F6 0B 36 35 02 00 00 00 86 F6 37 35 02 00 00 
{256} normal block at 0x00000235360BF970, 16 bytes long.
 Data: <&#240;&#255; 65           > F0 FF 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000235360BF600, 16 bytes long.
 Data: <&#200;&#255; 65           > C8 FF 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000235360B95B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000235360BFD30, 16 bytes long.
 Data: <&#160;&#255; 65           > A0 FF 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000235360BFFA0, 992 bytes long.
 Data: <0&#253; 65   &#176;&#149; 65   > 30 FD 0B 36 35 02 00 00 B0 95 0B 36 35 02 00 00 
{88} normal block at 0x00000235360B9FD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000235360B6000, 16 bytes long.
 Data: < &#219; 65           > 90 DB 0B 36 35 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000235360BDB90, 40 bytes long.
 Data: < ` 65   &#208;&#159; 65   > 00 60 0B 36 35 02 00 00 D0 9F 0B 36 35 02 00 00 
{65} normal block at 0x00000235360B5AB0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000235360B6550, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000235360B5EC0, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000235360B61E0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000235360B64B0, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000235360B6370, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000235360B60F0, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000235360B6690, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000235360B62D0, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000235360B6500, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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