Task 38627446

Name cdk8_A31_A19_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0011_0
Workunit 31577429
Created 24 Apr 2026, 11:53:56 UTC
Sent 24 Apr 2026, 12:09:26 UTC
Report deadline 29 Apr 2026, 12:09:26 UTC
Received 24 Apr 2026, 12:11:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651352
Run time 42 sec
CPU time 6 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 86,025.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 179.50 MB
Peak swap size 12.02 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:09:59 (4332): wrapper (7.9.26016): starting
14:09:59 (4332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
14:10:00 (4332): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:10:00 (4332): 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 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 359, in loadState
    with open(file, 'r') as f:
         ^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A31_A19_0.xml'
14:10:13 (4332): C:/Windows/system32/cmd.exe exited; CPU time 6.265625
14:10:13 (4332): app exit status: 0x16
14:10:13 (4332): 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: 366643 bytes.
Dumping objects ->
{3835220} normal block at 0x000001CC2FDA8E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001CC2FDA8C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001CC2FDA92C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001CC2FDA98E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001CC2FDA8D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001CC31B28900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001CC31B3EC00, 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) : {3835131} normal block at 0x000001CC2FD7DCF0, 8 bytes long.
 Data: <  &#209;/&#204;   > 00 00 D1 2F CC 01 00 00 
{3834533} normal block at 0x000001CC31B3EF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001CC2FD7DCA0, 8 bytes long.
 Data: <p&#231;&#163;1&#204;   > 70 E7 A3 31 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CC2FD70A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CC2FD71D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001CC2FD85A00, 16 bytes long.
 Data: <hj&#216;/&#204;           > 68 6A D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CC2FD86680, 16 bytes long.
 Data: <@j&#216;/&#204;           > 40 6A D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CC2FD817A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001CC2FD85CD0, 16 bytes long.
 Data: < j&#216;/&#204;           > 18 6A D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC2FD85910, 16 bytes long.
 Data: <&#240;i&#216;/&#204;           > F0 69 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CC2FD85BE0, 16 bytes long.
 Data: <&#200;i&#216;/&#204;           > C8 69 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CC2FD86630, 16 bytes long.
 Data: <&#160;i&#216;/&#204;           > A0 69 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CC2FD84240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001CC2FD861D0, 16 bytes long.
 Data: <&#184; &#215;/&#204;           > B8 07 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CC2FD814A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001CC2FD85FF0, 16 bytes long.
 Data: <  &#215;/&#204;           > 90 07 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CC2FD86360, 16 bytes long.
 Data: <h &#215;/&#204;           > 68 07 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CC2FD85F50, 16 bytes long.
 Data: <@ &#215;/&#204;           > 40 07 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CC2FD85B90, 16 bytes long.
 Data: <  &#215;/&#204;           > 18 07 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CC2FD85C80, 16 bytes long.
 Data: <&#240; &#215;/&#204;           > F0 06 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CC2FD866D0, 16 bytes long.
 Data: <&#200; &#215;/&#204;           > C8 06 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CC2FD80F60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001CC2FD862C0, 16 bytes long.
 Data: <&#160; &#215;/&#204;           > A0 06 D7 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CC2FD706A0, 320 bytes long.
 Data: <&#192;b&#216;/&#204;   ` &#216;/&#204;   > C0 62 D8 2F CC 01 00 00 60 0F D8 2F CC 01 00 00 
{273} normal block at 0x000001CC2FD865E0, 16 bytes long.
 Data: < i&#216;/&#204;           > 80 69 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CC2FD863B0, 16 bytes long.
 Data: <Xi&#216;/&#204;           > 58 69 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CC2FD80AE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001CC2FD85C30, 16 bytes long.
 Data: <0i&#216;/&#204;           > 30 69 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CC2FD80DE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001CC2FD86090, 16 bytes long.
 Data: <xh&#216;/&#204;           > 78 68 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CC2FD86220, 16 bytes long.
 Data: <Ph&#216;/&#204;           > 50 68 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CC2FD86590, 16 bytes long.
 Data: <(h&#216;/&#204;           > 28 68 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CC2FD857D0, 16 bytes long.
 Data: < h&#216;/&#204;           > 00 68 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CC2FD86540, 16 bytes long.
 Data: <&#216;g&#216;/&#204;           > D8 67 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CC2FD864A0, 16 bytes long.
 Data: <&#176;g&#216;/&#204;           > B0 67 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CC2FD86310, 16 bytes long.
 Data: <pD&#216;/&#204;           > 70 44 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CC2FD84470, 40 bytes long.
 Data: < c&#216;/&#204;    &#137;&#178;1&#204;   > 10 63 D8 2F CC 01 00 00 00 89 B2 31 CC 01 00 00 
{259} normal block at 0x000001CC2FD859B0, 16 bytes long.
 Data: < g&#216;/&#204;           > 90 67 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CC2FD86450, 16 bytes long.
 Data: <hg&#216;/&#204;           > 68 67 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CC2FD81080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001CC2FD86400, 16 bytes long.
 Data: <@g&#216;/&#204;           > 40 67 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CC2FD86740, 992 bytes long.
 Data: < d&#216;/&#204;     &#216;/&#204;   > 00 64 D8 2F CC 01 00 00 80 10 D8 2F CC 01 00 00 
{91} normal block at 0x000001CC2FD80F00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001CC2FD7DFC0, 16 bytes long.
 Data: < D&#216;/&#204;           > 00 44 D8 2F CC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CC2FD84400, 40 bytes long.
 Data: <&#192;&#223;&#215;/&#204;     &#216;/&#204;   > C0 DF D7 2F CC 01 00 00 00 0F D8 2F CC 01 00 00 
{68} normal block at 0x000001CC2FD7D390, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 05 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CC2FD7DF70, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 05 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CC2FD7D930, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CC2FD7D480, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CC2FD7D2F0, 16 bytes long.
 Data: <P   &#246;           > 50 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CC2FD7DBB0, 16 bytes long.
 Data: <0   &#246;           > 30 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CC2FD7DD40, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CC2FD7D610, 16 bytes long.
 Data: <    &#246;           > 10 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CC2FD7D250, 16 bytes long.
 Data: <p   &#246;           > 70 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CC2FD7D4D0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 00 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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