Task 38598997

Name p38_A27_A25_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND5973_7
Workunit 31553374
Created 8 Apr 2026, 13:56:18 UTC
Sent 8 Apr 2026, 13:56:52 UTC
Report deadline 13 Apr 2026, 13:56:52 UTC
Received 8 Apr 2026, 15:53:32 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 547768
Run time 1 min 23 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,852.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 54.61 MB
Peak swap size 39.72 MB
Peak disk usage 1.43 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>
08:51:17 (11096): wrapper (7.9.26016): starting
08:51:17 (11096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
08:51:18 (11096): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:51:18 (11096): 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_A25.pdb'
08:51:36 (11096): C:/Windows/system32/cmd.exe exited; CPU time 1.875000
08:51:36 (11096): app exit status: 0x16
08:51:36 (11096): 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: 383151 bytes.
Dumping objects ->
{3835443} normal block at 0x000001E354EEDDF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835432} normal block at 0x000001E354EEDC30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835421} normal block at 0x000001E354EED4C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835410} normal block at 0x000001E3530D4EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835399} normal block at 0x000001E3530D4E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835368} normal block at 0x000001E354F3BEB0, 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) : {3835355} normal block at 0x000001E3530CD800, 8 bytes long.
 Data: <  `S&#227;   > 00 00 60 53 E3 01 00 00 
{3833963} normal block at 0x000001E3530CDA30, 8 bytes long.
 Data: < &#234;&#226;T&#227;   > 00 EA E2 54 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E3530C1620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E3530C1CC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E3530D5AE0, 16 bytes long.
 Data: <&#168;l S&#227;           > A8 6C 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E3530D5EF0, 16 bytes long.
 Data: < l S&#227;           > 80 6C 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E3530CF940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E3530D5860, 16 bytes long.
 Data: <Xl S&#227;           > 58 6C 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E3530D61C0, 16 bytes long.
 Data: <0l S&#227;           > 30 6C 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E3530D63F0, 16 bytes long.
 Data: < l S&#227;           > 08 6C 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E3530D5C70, 16 bytes long.
 Data: <&#224;k S&#227;           > E0 6B 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E3530D4F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E3530D60D0, 16 bytes long.
 Data: < &#246; S&#227;           > 08 F6 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E3530CFEE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E3530D5950, 16 bytes long.
 Data: <&#224;&#245; S&#227;           > E0 F5 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E3530D5B30, 16 bytes long.
 Data: <&#184;&#245; S&#227;           > B8 F5 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3530D5EA0, 16 bytes long.
 Data: < &#245; S&#227;           > 90 F5 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E3530D64E0, 16 bytes long.
 Data: <h&#245; S&#227;           > 68 F5 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E3530D5810, 16 bytes long.
 Data: <@&#245; S&#227;           > 40 F5 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3530D5A90, 16 bytes long.
 Data: < &#245; S&#227;           > 18 F5 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E3530D01E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E3530D6030, 16 bytes long.
 Data: <&#240;&#244; S&#227;           > F0 F4 0B 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E3530BF4F0, 320 bytes long.
 Data: <0` S&#227;   &#224;  S&#227;   > 30 60 0D 53 E3 01 00 00 E0 01 0D 53 E3 01 00 00 
{277} normal block at 0x000001E3530D6080, 16 bytes long.
 Data: <&#192;k S&#227;           > C0 6B 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E3530D5FE0, 16 bytes long.
 Data: < k S&#227;           > 98 6B 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E3530D04E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E3530D59F0, 16 bytes long.
 Data: <pk S&#227;           > 70 6B 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E3530D05A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E3530D5DB0, 16 bytes long.
 Data: <&#184;j S&#227;           > B8 6A 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E3530D6760, 16 bytes long.
 Data: < j S&#227;           > 90 6A 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E3530D5E50, 16 bytes long.
 Data: <hj S&#227;           > 68 6A 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E3530D6490, 16 bytes long.
 Data: <@j S&#227;           > 40 6A 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E3530D6170, 16 bytes long.
 Data: < j S&#227;           > 18 6A 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3530D5900, 16 bytes long.
 Data: <&#240;i S&#227;           > F0 69 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E3530D5A40, 16 bytes long.
 Data: <pL S&#227;           > 70 4C 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3530D4C70, 40 bytes long.
 Data: <@Z S&#227;   &#176;&#190;&#243;T&#227;   > 40 5A 0D 53 E3 01 00 00 B0 BE F3 54 E3 01 00 00 
{263} normal block at 0x000001E3530D6710, 16 bytes long.
 Data: <&#208;i S&#227;           > D0 69 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E3530D5D60, 16 bytes long.
 Data: <&#168;i S&#227;           > A8 69 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E3530CFB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E3530D6260, 16 bytes long.
 Data: < i S&#227;           > 80 69 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E3530D6980, 992 bytes long.
 Data: <`b S&#227;    &#251; S&#227;   > 60 62 0D 53 E3 01 00 00 20 FB 0C 53 E3 01 00 00 
{95} normal block at 0x000001E3530CFD00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E3530CE110, 16 bytes long.
 Data: <&#240;O S&#227;           > F0 4F 0D 53 E3 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E3530D4FF0, 40 bytes long.
 Data: < &#225; S&#227;    &#253; S&#227;   > 10 E1 0C 53 E3 01 00 00 00 FD 0C 53 E3 01 00 00 
{72} normal block at 0x000001E3530CDBC0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 00 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E3530CE200, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 00 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E3530CE430, 16 bytes long.
 Data: <&#248;W&#253;&#223;&#246;           > F8 57 FD DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E3530CD7B0, 16 bytes long.
 Data: <&#216;W&#253;&#223;&#246;           > D8 57 FD DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E3530CDEE0, 16 bytes long.
 Data: <P &#253;&#223;&#246;           > 50 04 FD DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E3530CDDA0, 16 bytes long.
 Data: <0 &#253;&#223;&#246;           > 30 04 FD DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E3530CDDF0, 16 bytes long.
 Data: <&#224; &#253;&#223;&#246;           > E0 02 FD DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E3530CDD50, 16 bytes long.
 Data: <  &#253;&#223;&#246;           > 10 04 FD DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E3530CE250, 16 bytes long.
 Data: <p &#253;&#223;&#246;           > 70 04 FD DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E3530CD760, 16 bytes long.
 Data: < &#192;&#251;&#223;&#246;           > 18 C0 FB DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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