Task 38600464

Name p38_A27_A32_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND9553_6
Workunit 31553394
Created 9 Apr 2026, 3:46:38 UTC
Sent 9 Apr 2026, 3:46:42 UTC
Report deadline 14 Apr 2026, 3:46:42 UTC
Received 9 Apr 2026, 9:32:34 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 630626
Run time 31 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 44.86 MB
Peak swap size 4.17 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>
05:30:39 (5424): wrapper (7.9.26016): starting
05:30:39 (5424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_input.yaml
run.bat
run.sh
05:30:40 (5424): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:30:40 (5424): 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'
05:31:08 (5424): C:/Windows/system32/cmd.exe exited; CPU time 0.968750
05:31:08 (5424): app exit status: 0x16
05:31:08 (5424): 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: 741555 bytes.
Dumping objects ->
{3835576} normal block at 0x0000021725545410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x0000021725545640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x0000021723865A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x00000217238659A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000021723865930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x00000217254BAB00, 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) : {3835488} normal block at 0x000002172385DA60, 8 bytes long.
 Data: <  &#199;#    > 00 00 C7 23 17 02 00 00 
{3833961} normal block at 0x000002172385DC90, 8 bytes long.
 Data: <&#208;&#219;&#132;#    > D0 DB 84 23 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000217238514C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021723852260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000021723866CE0, 16 bytes long.
 Data: <8t&#134;#            > 38 74 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021723866330, 16 bytes long.
 Data: < t&#134;#            > 10 74 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002172385FDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000217238662E0, 16 bytes long.
 Data: <&#232;s&#134;#            > E8 73 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021723866560, 16 bytes long.
 Data: <&#192;s&#134;#            > C0 73 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217238666F0, 16 bytes long.
 Data: < s&#134;#            > 98 73 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217238661A0, 16 bytes long.
 Data: <ps&#134;#            > 70 73 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021723865AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000021723866150, 16 bytes long.
 Data: <(&#247;&#132;#            > 28 F7 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021723860820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000021723866A60, 16 bytes long.
 Data: < &#247;&#132;#            > 00 F7 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217238670A0, 16 bytes long.
 Data: <&#216;&#246;&#132;#            > D8 F6 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021723866290, 16 bytes long.
 Data: <&#176;&#246;&#132;#            > B0 F6 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021723866DD0, 16 bytes long.
 Data: < &#246;&#132;#            > 88 F6 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021723866F10, 16 bytes long.
 Data: <`&#246;&#132;#            > 60 F6 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021723866B50, 16 bytes long.
 Data: <8&#246;&#132;#            > 38 F6 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021723860220, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000021723866510, 16 bytes long.
 Data: < &#246;&#132;#            > 10 F6 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002172384F610, 320 bytes long.
 Data: < e&#134;#      &#134;#    > 10 65 86 23 17 02 00 00 20 02 86 23 17 02 00 00 
{276} normal block at 0x0000021723866970, 16 bytes long.
 Data: <Ps&#134;#            > 50 73 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021723866C40, 16 bytes long.
 Data: <(s&#134;#            > 28 73 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002172385FB60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000021723866920, 16 bytes long.
 Data: < s&#134;#            > 00 73 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217238601C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000021723866A10, 16 bytes long.
 Data: <Hr&#134;#            > 48 72 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021723867050, 16 bytes long.
 Data: < r&#134;#            > 20 72 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217238666A0, 16 bytes long.
 Data: <&#248;q&#134;#            > F8 71 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021723866EC0, 16 bytes long.
 Data: <&#208;q&#134;#            > D0 71 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021723866650, 16 bytes long.
 Data: <&#168;q&#134;#            > A8 71 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217238664C0, 16 bytes long.
 Data: < q&#134;#            > 80 71 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021723866E20, 16 bytes long.
 Data: < Z&#134;#            > 10 5A 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021723865A10, 40 bytes long.
 Data: < n&#134;#     &#171;K%    > 20 6E 86 23 17 02 00 00 00 AB 4B 25 17 02 00 00 
{262} normal block at 0x0000021723866C90, 16 bytes long.
 Data: <`q&#134;#            > 60 71 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021723867000, 16 bytes long.
 Data: <8q&#134;#            > 38 71 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217238604C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000021723866FB0, 16 bytes long.
 Data: < q&#134;#            > 10 71 86 23 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021723867110, 992 bytes long.
 Data: <&#176;o&#134;#    &#192; &#134;#    > B0 6F 86 23 17 02 00 00 C0 04 86 23 17 02 00 00 
{94} normal block at 0x000002172385FF80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002172385DA10, 16 bytes long.
 Data: <&#192;&#233;&#132;#            > C0 E9 84 23 17 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002172384E9C0, 40 bytes long.
 Data: < &#218;&#133;#     &#255;&#133;#    > 10 DA 85 23 17 02 00 00 80 FF 85 23 17 02 00 00 
{71} normal block at 0x000002172385E230, 16 bytes long.
 Data: < &#234;~&#160;&#246;           > 80 EA 7E A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002172385E3C0, 16 bytes long.
 Data: <@&#233;~&#160;&#246;           > 40 E9 7E A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002172385D790, 16 bytes long.
 Data: <&#248;W{&#160;&#246;           > F8 57 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002172385DF10, 16 bytes long.
 Data: <&#216;W{&#160;&#246;           > D8 57 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002172385DEC0, 16 bytes long.
 Data: <P {&#160;&#246;           > 50 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002172385E370, 16 bytes long.
 Data: <0 {&#160;&#246;           > 30 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002172385E1E0, 16 bytes long.
 Data: <&#224; {&#160;&#246;           > E0 02 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002172385DBA0, 16 bytes long.
 Data: <  {&#160;&#246;           > 10 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002172385E2D0, 16 bytes long.
 Data: <p {&#160;&#246;           > 70 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002172385DE70, 16 bytes long.
 Data: < &#192;y&#160;&#246;           > 18 C0 79 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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