Task 38627449

Name cdk8_A31_A23_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6843_0
Workunit 31577432
Created 24 Apr 2026, 11:54:11 UTC
Sent 24 Apr 2026, 12:09:42 UTC
Report deadline 29 Apr 2026, 12:09:42 UTC
Received 27 Apr 2026, 0:13:07 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 638317
Run time 1 min 16 sec
CPU time 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 45,026.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 394.30 MB
Peak swap size 9.24 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:10:57 (3832): wrapper (7.9.26016): starting
09:10:57 (3832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
09:10:58 (3832): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:10:58 (3832): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\1\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\1\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_A23_0.xml'
09:11:17 (3832): C:/Windows/system32/cmd.exe exited; CPU time 4.140625
09:11:17 (3832): app exit status: 0x16
09:11:17 (3832): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 531371 bytes.
Dumping objects ->
{3835557} normal block at 0x000001DB5DF65B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001DB5DF65AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001DB5DF65A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x000001DB5DF65EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001DB5DF65BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x000001DB5FF58D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x000001DB5DFCA410, 141 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) : {3835468} normal block at 0x000001DB5DF5E7F0, 8 bytes long.
 Data: <   ]&#219;   > 00 00 EC 5D DB 01 00 00 
{3834748} normal block at 0x000001DB5DFCAB60, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834049} normal block at 0x000001DB5DF5E020, 8 bytes long.
 Data: <p^ _&#219;   > 70 5E FB 5F DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DB5DF51D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DB5DF53260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DB5DF66E10, 16 bytes long.
 Data: <&#216;u ]&#219;           > D8 75 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB5DF666E0, 16 bytes long.
 Data: <&#176;u ]&#219;           > B0 75 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB5DF61890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DB5DF664B0, 16 bytes long.
 Data: < u ]&#219;           > 88 75 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB5DF66CD0, 16 bytes long.
 Data: <`u ]&#219;           > 60 75 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB5DF66410, 16 bytes long.
 Data: <8u ]&#219;           > 38 75 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB5DF66370, 16 bytes long.
 Data: < u ]&#219;           > 10 75 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB5DF65930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DB5DF66C30, 16 bytes long.
 Data: <&#184;  ]&#219;           > B8 14 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB5DF61D70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DB5DF66B90, 16 bytes long.
 Data: <   ]&#219;           > 90 14 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB5DF66780, 16 bytes long.
 Data: <h  ]&#219;           > 68 14 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB5DF66B40, 16 bytes long.
 Data: <@  ]&#219;           > 40 14 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB5DF66AF0, 16 bytes long.
 Data: <   ]&#219;           > 18 14 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB5DF661E0, 16 bytes long.
 Data: <   ]&#219;           > F0 13 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB5DF66DC0, 16 bytes long.
 Data: <&#200;  ]&#219;           > C8 13 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB5DF62310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DB5DF66FF0, 16 bytes long.
 Data: <   ]&#219;           > A0 13 F5 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB5DF513A0, 320 bytes long.
 Data: < o ]&#219;    # ]&#219;   > F0 6F F6 5D DB 01 00 00 10 23 F6 5D DB 01 00 00 
{274} normal block at 0x000001DB5DF66F00, 16 bytes long.
 Data: < t ]&#219;           > F0 74 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB5DF66A00, 16 bytes long.
 Data: <&#200;t ]&#219;           > C8 74 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB5DF61FB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DB5DF66460, 16 bytes long.
 Data: < t ]&#219;           > A0 74 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB5DF62250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DB5DF66FA0, 16 bytes long.
 Data: < s ]&#219;           > E8 73 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB5DF66820, 16 bytes long.
 Data: <&#192;s ]&#219;           > C0 73 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB5DF66190, 16 bytes long.
 Data: < s ]&#219;           > 98 73 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB5DF66640, 16 bytes long.
 Data: <ps ]&#219;           > 70 73 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB5DF663C0, 16 bytes long.
 Data: <Hs ]&#219;           > 48 73 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB5DF665F0, 16 bytes long.
 Data: < s ]&#219;           > 20 73 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB5DF665A0, 16 bytes long.
 Data: < ^ ]&#219;           > 00 5E F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB5DF65E00, 40 bytes long.
 Data: < e ]&#219;      _&#219;   > A0 65 F6 5D DB 01 00 00 00 8D F5 5F DB 01 00 00 
{260} normal block at 0x000001DB5DF66140, 16 bytes long.
 Data: < s ]&#219;           > 00 73 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB5DF66690, 16 bytes long.
 Data: <&#216;r ]&#219;           > D8 72 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DB5DF62070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DB5DF66AA0, 16 bytes long.
 Data: <&#176;r ]&#219;           > B0 72 F6 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DB5DF672B0, 992 bytes long.
 Data: < j ]&#219;   p  ]&#219;   > A0 6A F6 5D DB 01 00 00 70 20 F6 5D DB 01 00 00 
{92} normal block at 0x000001DB5DF61B90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DB5DF5DF30, 16 bytes long.
 Data: <@&#197; ]&#219;           > 40 C5 F4 5D DB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DB5DF4C540, 40 bytes long.
 Data: <0&#223; ]&#219;      ]&#219;   > 30 DF F5 5D DB 01 00 00 90 1B F6 5D DB 01 00 00 
{67} normal block at 0x000001DB5DF5ECA0, 16 bytes long.
 Data: <  &#218;&#164;            > 80 EA DA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB5DF5E430, 16 bytes long.
 Data: <@ &#218;&#164;            > 40 E9 DA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB5DF5E700, 16 bytes long.
 Data: < W&#215;&#164;            > F8 57 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB5DF5EBB0, 16 bytes long.
 Data: <&#216;W&#215;&#164;            > D8 57 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB5DF5E3E0, 16 bytes long.
 Data: <P &#215;&#164;            > 50 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB5DF5E7A0, 16 bytes long.
 Data: <0 &#215;&#164;            > 30 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB5DF5DEE0, 16 bytes long.
 Data: <  &#215;&#164;            > E0 02 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB5DF5E070, 16 bytes long.
 Data: <  &#215;&#164;            > 10 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DB5DF5DFD0, 16 bytes long.
 Data: <p &#215;&#164;            > 70 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DB5DF5EAC0, 16 bytes long.
 Data: < &#192;&#213;&#164;            > 18 C0 D5 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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