Task 38598473

Name p38_A27_A32_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1400_6
Workunit 31553398
Created 8 Apr 2026, 9:58:31 UTC
Sent 8 Apr 2026, 9:58:40 UTC
Report deadline 13 Apr 2026, 9:58:40 UTC
Received 8 Apr 2026, 12:24:14 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631655
Run time 1 min 23 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,809.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 84.20 MB
Peak swap size 2.15 GB
Peak disk usage 1.41 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:22:28 (9104): wrapper (7.9.26016): starting
07:22:28 (9104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_input.yaml
run.bat
run.sh
07:22:29 (9104): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:22:29 (9104): 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 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\pdbfile.py", line 93, in __init__
    inputfile = open(file)
                ^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A27_A32.pdb'
07:22:47 (9104): C:/Windows/system32/cmd.exe exited; CPU time 0.437500
07:22:47 (9104): app exit status: 0x16
07:22:47 (9104): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 347379 bytes.
Dumping objects ->
{3835216} normal block at 0x0000024214CE7F10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000024214CE78F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000024214CE7AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x0000024214CE7960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000024214CE7880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x0000024214C8C2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835128} normal block at 0x000002421308AFB0, 8 bytes long.
 Data: <    B   > 00 00 05 13 42 02 00 00 
{3833951} normal block at 0x000002421308B5F0, 8 bytes long.
 Data: <&#208; &#193; B   > D0 10 C1 14 42 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002421307F5C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024213093190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000024213093600, 16 bytes long.
 Data: <(G	 B           > 28 47 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000242130938D0, 16 bytes long.
 Data: < G	 B           > 00 47 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002421308E530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000024213093650, 16 bytes long.
 Data: <&#216;F	 B           > D8 46 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024213093A10, 16 bytes long.
 Data: <&#176;F	 B           > B0 46 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024213093C90, 16 bytes long.
 Data: < F	 B           > 88 46 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024213093290, 16 bytes long.
 Data: <`F	 B           > 60 46 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002421308D670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000024213094140, 16 bytes long.
 Data: <(1	 B           > 28 31 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002421308E410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000024213093880, 16 bytes long.
 Data: < 1	 B           > 00 31 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000242130935B0, 16 bytes long.
 Data: <&#216;0	 B           > D8 30 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024213094050, 16 bytes long.
 Data: <&#176;0	 B           > B0 30 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024213093560, 16 bytes long.
 Data: < 0	 B           > 88 30 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000242130939C0, 16 bytes long.
 Data: <`0	 B           > 60 30 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000242130936A0, 16 bytes long.
 Data: <80	 B           > 38 30 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002421308E770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000242130941E0, 16 bytes long.
 Data: < 0	 B           > 10 30 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024213093010, 320 bytes long.
 Data: <&#224;A	 B   p&#231;  B   > E0 41 09 13 42 02 00 00 70 E7 08 13 42 02 00 00 
{271} normal block at 0x0000024213093510, 16 bytes long.
 Data: <@F	 B           > 40 46 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024213093790, 16 bytes long.
 Data: < F	 B           > 18 46 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002421308E950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000024213093830, 16 bytes long.
 Data: <&#240;E	 B           > F0 45 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002421308E710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000242130937E0, 16 bytes long.
 Data: <8E	 B           > 38 45 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024213093F60, 16 bytes long.
 Data: < E	 B           > 10 45 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000242130934C0, 16 bytes long.
 Data: <&#232;D	 B           > E8 44 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024213093C40, 16 bytes long.
 Data: <&#192;D	 B           > C0 44 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024213093740, 16 bytes long.
 Data: < D	 B           > 98 44 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000242130933D0, 16 bytes long.
 Data: <pD	 B           > 70 44 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024213093AB0, 16 bytes long.
 Data: <P&#208;  B           > 50 D0 08 13 42 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002421308D050, 40 bytes long.
 Data: <&#176;:	 B   &#176;&#194;&#200; B   > B0 3A 09 13 42 02 00 00 B0 C2 C8 14 42 02 00 00 
{257} normal block at 0x0000024213093F10, 16 bytes long.
 Data: <PD	 B           > 50 44 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024213093470, 16 bytes long.
 Data: <(D	 B           > 28 44 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002421308E650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000024213094190, 16 bytes long.
 Data: < D	 B           > 00 44 09 13 42 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024213094400, 992 bytes long.
 Data: < A	 B   P&#230;  B   > 90 41 09 13 42 02 00 00 50 E6 08 13 42 02 00 00 
{89} normal block at 0x000002421308EF50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002421308B4B0, 16 bytes long.
 Data: < &#213;  B           > 20 D5 08 13 42 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002421308D520, 40 bytes long.
 Data: <&#176;&#180;  B   P&#239;  B   > B0 B4 08 13 42 02 00 00 50 EF 08 13 42 02 00 00 
{66} normal block at 0x000002421308B410, 16 bytes long.
 Data: < &#234;&#194;&#158;&#247;           > 80 EA C2 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002421308BDC0, 16 bytes long.
 Data: <@&#233;&#194;&#158;&#247;           > 40 E9 C2 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002421308B550, 16 bytes long.
 Data: <&#248;W&#191;&#158;&#247;           > F8 57 BF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002421308BD70, 16 bytes long.
 Data: <&#216;W&#191;&#158;&#247;           > D8 57 BF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002421308B3C0, 16 bytes long.
 Data: <P &#191;&#158;&#247;           > 50 04 BF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002421308B280, 16 bytes long.
 Data: <0 &#191;&#158;&#247;           > 30 04 BF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002421308B0F0, 16 bytes long.
 Data: <&#224; &#191;&#158;&#247;           > E0 02 BF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002421308BAA0, 16 bytes long.
 Data: <  &#191;&#158;&#247;           > 10 04 BF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002421308B7D0, 16 bytes long.
 Data: <p &#191;&#158;&#247;           > 70 04 BF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002421308BE60, 16 bytes long.
 Data: < &#192;&#189;&#158;&#247;           > 18 C0 BD 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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