Task 38598604

Name p38_A27_A32_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1406_3
Workunit 31553395
Created 8 Apr 2026, 10:37:08 UTC
Sent 8 Apr 2026, 10:37:18 UTC
Report deadline 13 Apr 2026, 10:37:18 UTC
Received 8 Apr 2026, 11:11:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605313
Run time 1 min 2 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 93.29 MB
Peak swap size 8.92 GB
Peak disk usage 1.41 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:14:53 (23300): wrapper (7.9.26016): starting
06:14:53 (23300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_input.yaml
run.bat
run.sh
06:14:54 (23300): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:14:54 (23300): 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'
06:15:03 (23300): C:/Windows/system32/cmd.exe exited; CPU time 0.000000
06:15:03 (23300): app exit status: 0x16
06:15:03 (23300): 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: 326279 bytes.
Dumping objects ->
{3835219} normal block at 0x00000189B5769DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000189B576A310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000189B576A7E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x00000189B5769E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000189B5769EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x00000189B740C7C0, 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) : {3835131} normal block at 0x00000189B573A760, 8 bytes long.
 Data: <  m&#181;&#137;   > 00 00 6D B5 89 01 00 00 
{3833973} normal block at 0x00000189B573A030, 8 bytes long.
 Data: < &#224;r&#181;&#137;   > 90 E0 72 B5 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000189B5731710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000189B5732A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000189B5746830, 16 bytes long.
 Data: <&#216;yt&#181;&#137;           > D8 79 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000189B57474B0, 16 bytes long.
 Data: <&#176;yt&#181;&#137;           > B0 79 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000189B5740CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000189B5746BA0, 16 bytes long.
 Data: < yt&#181;&#137;           > 88 79 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000189B57467E0, 16 bytes long.
 Data: <`yt&#181;&#137;           > 60 79 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000189B57475F0, 16 bytes long.
 Data: <8yt&#181;&#137;           > 38 79 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000189B5747050, 16 bytes long.
 Data: < yt&#181;&#137;           > 10 79 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000189B5742CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000189B5746A60, 16 bytes long.
 Data: <&#248;2s&#181;&#137;           > F8 32 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189B5740E30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000189B5747460, 16 bytes long.
 Data: <&#208;2s&#181;&#137;           > D0 32 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189B57470F0, 16 bytes long.
 Data: <&#168;2s&#181;&#137;           > A8 32 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189B57471E0, 16 bytes long.
 Data: < 2s&#181;&#137;           > 80 32 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189B5746880, 16 bytes long.
 Data: <X2s&#181;&#137;           > 58 32 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189B5747370, 16 bytes long.
 Data: <02s&#181;&#137;           > 30 32 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000189B57470A0, 16 bytes long.
 Data: < 2s&#181;&#137;           > 08 32 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189B5740E90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000189B5746920, 16 bytes long.
 Data: <&#224;1s&#181;&#137;           > E0 31 73 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189B57331E0, 320 bytes long.
 Data: < it&#181;&#137;     t&#181;&#137;   > 20 69 74 B5 89 01 00 00 90 0E 74 B5 89 01 00 00 
{282} normal block at 0x00000189B5746D80, 16 bytes long.
 Data: <&#240;xt&#181;&#137;           > F0 78 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189B5747320, 16 bytes long.
 Data: <&#200;xt&#181;&#137;           > C8 78 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189B5740EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000189B5746A10, 16 bytes long.
 Data: <&#160;xt&#181;&#137;           > A0 78 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189B57406B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000189B5746CE0, 16 bytes long.
 Data: <&#232;wt&#181;&#137;           > E8 77 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189B5746D30, 16 bytes long.
 Data: <&#192;wt&#181;&#137;           > C0 77 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189B5747280, 16 bytes long.
 Data: < wt&#181;&#137;           > 98 77 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189B57466F0, 16 bytes long.
 Data: <pwt&#181;&#137;           > 70 77 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189B5746C90, 16 bytes long.
 Data: <Hwt&#181;&#137;           > 48 77 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000189B5746EC0, 16 bytes long.
 Data: < wt&#181;&#137;           > 20 77 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000189B5747410, 16 bytes long.
 Data: <&#240;*t&#181;&#137;           > F0 2A 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189B5742AF0, 40 bytes long.
 Data: < tt&#181;&#137;   &#192;&#199;@&#183;&#137;   > 10 74 74 B5 89 01 00 00 C0 C7 40 B7 89 01 00 00 
{268} normal block at 0x00000189B5746740, 16 bytes long.
 Data: < wt&#181;&#137;           > 00 77 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189B5746DD0, 16 bytes long.
 Data: <&#216;vt&#181;&#137;           > D8 76 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189B5740650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000189B5747230, 16 bytes long.
 Data: <&#176;vt&#181;&#137;           > B0 76 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189B57476B0, 992 bytes long.
 Data: <0rt&#181;&#137;   P t&#181;&#137;   > 30 72 74 B5 89 01 00 00 50 06 74 B5 89 01 00 00 
{100} normal block at 0x00000189B5740FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000189B573A3F0, 16 bytes long.
 Data: <@,t&#181;&#137;           > 40 2C 74 B5 89 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000189B5742C40, 40 bytes long.
 Data: <&#240;&#163;s&#181;&#137;   &#176; t&#181;&#137;   > F0 A3 73 B5 89 01 00 00 B0 0F 74 B5 89 01 00 00 
{77} normal block at 0x00000189B573A490, 16 bytes long.
 Data: < &#234; f&#246;           > 80 EA 02 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000189B5739E00, 16 bytes long.
 Data: <@&#233; f&#246;           > 40 E9 02 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000189B573AC10, 16 bytes long.
 Data: <&#248;W&#255;e&#246;           > F8 57 FF 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000189B573A4E0, 16 bytes long.
 Data: <&#216;W&#255;e&#246;           > D8 57 FF 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000189B573ABC0, 16 bytes long.
 Data: <P &#255;e&#246;           > 50 04 FF 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000189B5739F90, 16 bytes long.
 Data: <0 &#255;e&#246;           > 30 04 FF 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000189B573AB70, 16 bytes long.
 Data: <&#224; &#255;e&#246;           > E0 02 FF 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000189B573AAD0, 16 bytes long.
 Data: <  &#255;e&#246;           > 10 04 FF 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000189B5739EF0, 16 bytes long.
 Data: <p &#255;e&#246;           > 70 04 FF 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189B5739D10, 16 bytes long.
 Data: < &#192;&#253;e&#246;           > 18 C0 FD 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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