Task 38601723

Name p38_A27_A25_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND4492_6
Workunit 31553378
Created 9 Apr 2026, 16:48:21 UTC
Sent 9 Apr 2026, 16:48:25 UTC
Report deadline 14 Apr 2026, 16:48:25 UTC
Received 9 Apr 2026, 23:38:25 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 622645
Run time 1 min 7 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 46,098.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 56.17 MB
Peak swap size 39.36 MB
Peak disk usage 2.02 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>
01:36:33 (44816): wrapper (7.9.26016): starting
01:36:33 (44816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
01:36:34 (44816): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:36:34 (44816): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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'
01:36:46 (44816): C:/Windows/system32/cmd.exe exited; CPU time 0.328125
01:36:46 (44816): app exit status: 0x16
01:36:46 (44816): 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: 476105 bytes.
Dumping objects ->
{3835275} normal block at 0x00000167E5DFCBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x00000167E5DFC970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000167E42855B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x00000167E4285540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x00000167E42854D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x00000167E5E48BD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000167E5E5F000, 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) : {3835186} normal block at 0x00000167E427DF10, 8 bytes long.
 Data: <  !&#228;g   > 00 00 21 E4 67 01 00 00 
{3834568} normal block at 0x00000167E5E5EEA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000167E427D7E0, 8 bytes long.
 Data: < 4&#234;&#229;g   > 80 34 EA E5 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000167E42710C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000167E4272660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000167E4286440, 16 bytes long.
 Data: < n(&#228;g           > 18 6E 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000167E4285B30, 16 bytes long.
 Data: <&#240;m(&#228;g           > F0 6D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000167E4281310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000167E42864E0, 16 bytes long.
 Data: <&#200;m(&#228;g           > C8 6D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000167E42863F0, 16 bytes long.
 Data: <&#160;m(&#228;g           > A0 6D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000167E4286760, 16 bytes long.
 Data: <xm(&#228;g           > 78 6D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000167E4285B80, 16 bytes long.
 Data: <Pm(&#228;g           > 50 6D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000167E4284F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000167E4285E50, 16 bytes long.
 Data: <  (&#228;g           > 88 0E 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000167E42810D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000167E4285F40, 16 bytes long.
 Data: <` (&#228;g           > 60 0E 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000167E42863A0, 16 bytes long.
 Data: <8 (&#228;g           > 38 0E 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000167E4286350, 16 bytes long.
 Data: <  (&#228;g           > 10 0E 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000167E4285D10, 16 bytes long.
 Data: <&#232; (&#228;g           > E8 0D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000167E4285E00, 16 bytes long.
 Data: <&#192; (&#228;g           > C0 0D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000167E42861C0, 16 bytes long.
 Data: <  (&#228;g           > 98 0D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000167E4281670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000167E4285CC0, 16 bytes long.
 Data: <p (&#228;g           > 70 0D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000167E4280D70, 320 bytes long.
 Data: <&#192;\(&#228;g   p (&#228;g   > C0 5C 28 E4 67 01 00 00 70 16 28 E4 67 01 00 00 
{275} normal block at 0x00000167E4285EF0, 16 bytes long.
 Data: <0m(&#228;g           > 30 6D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000167E4286170, 16 bytes long.
 Data: < m(&#228;g           > 08 6D 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000167E4281A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000167E4286120, 16 bytes long.
 Data: <&#224;l(&#228;g           > E0 6C 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000167E4281A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000167E4285DB0, 16 bytes long.
 Data: <(l(&#228;g           > 28 6C 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000167E4285BD0, 16 bytes long.
 Data: < l(&#228;g           > 00 6C 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000167E4286490, 16 bytes long.
 Data: <&#216;k(&#228;g           > D8 6B 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000167E4286710, 16 bytes long.
 Data: <&#176;k(&#228;g           > B0 6B 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000167E42866C0, 16 bytes long.
 Data: < k(&#228;g           > 88 6B 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000167E4285C70, 16 bytes long.
 Data: <`k(&#228;g           > 60 6B 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000167E4285C20, 16 bytes long.
 Data: <&#240;S(&#228;g           > F0 53 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000167E42853F0, 40 bytes long.
 Data: < \(&#228;g   &#208;&#139;&#228;&#229;g   > 20 5C 28 E4 67 01 00 00 D0 8B E4 E5 67 01 00 00 
{261} normal block at 0x00000167E4285FE0, 16 bytes long.
 Data: <@k(&#228;g           > 40 6B 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000167E4286620, 16 bytes long.
 Data: < k(&#228;g           > 18 6B 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000167E42819D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000167E4286030, 16 bytes long.
 Data: <&#240;j(&#228;g           > F0 6A 28 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000167E4286AF0, 992 bytes long.
 Data: <0`(&#228;g   &#208; (&#228;g   > 30 60 28 E4 67 01 00 00 D0 19 28 E4 67 01 00 00 
{93} normal block at 0x00000167E4281970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000167E427DC90, 16 bytes long.
 Data: < &#200;&&#228;g           > 80 C8 26 E4 67 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000167E426C880, 40 bytes long.
 Data: < &#220;'&#228;g   p (&#228;g   > 90 DC 27 E4 67 01 00 00 70 19 28 E4 67 01 00 00 
{70} normal block at 0x00000167E427DC40, 16 bytes long.
 Data: < &#234;&#135;:&#246;           > 80 EA 87 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000167E427E230, 16 bytes long.
 Data: <@&#233;&#135;:&#246;           > 40 E9 87 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000167E427D420, 16 bytes long.
 Data: <&#248;W&#132;:&#246;           > F8 57 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000167E427DFB0, 16 bytes long.
 Data: <&#216;W&#132;:&#246;           > D8 57 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000167E427DEC0, 16 bytes long.
 Data: <P &#132;:&#246;           > 50 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000167E427D6F0, 16 bytes long.
 Data: <0 &#132;:&#246;           > 30 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000167E427DF60, 16 bytes long.
 Data: <&#224; &#132;:&#246;           > E0 02 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000167E427D740, 16 bytes long.
 Data: <  &#132;:&#246;           > 10 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000167E427D600, 16 bytes long.
 Data: <p &#132;:&#246;           > 70 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000167E427DB50, 16 bytes long.
 Data: < &#192;&#130;:&#246;           > 18 C0 82 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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