Task 38628048

Name cdk8_A25_A18_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND4358_3
Workunit 31577383
Created 24 Apr 2026, 15:24:39 UTC
Sent 24 Apr 2026, 15:24:45 UTC
Report deadline 29 Apr 2026, 15:24:45 UTC
Received 25 Apr 2026, 11:21:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 638898
Run time 50 sec
CPU time 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,492.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.47 MB
Peak swap size 7.81 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.9</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>
20:19:31 (39188): wrapper (7.9.26016): starting
20:19:31 (39188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
20:19:32 (39188): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:19:32 (39188): 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_A25_A18_0.xml'
20:19:46 (39188): C:/Windows/system32/cmd.exe exited; CPU time 4.578125
20:19:46 (39188): app exit status: 0x16
20:19:46 (39188): 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: 578501 bytes.
Dumping objects ->
{3835541} normal block at 0x00000229E47E2DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x00000229E2715030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x00000229E2714EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835508} normal block at 0x00000229E2714D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000229E2714E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835466} normal block at 0x00000229E47845C0, 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) : {3835453} normal block at 0x00000229E270D440, 8 bytes long.
 Data: <  j )   > 00 00 6A E2 29 02 00 00 
{3834069} normal block at 0x00000229E270DEE0, 8 bytes long.
 Data: < &#216;o )   > F0 D8 6F E2 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000229E2700FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000229E2702480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000229E2716450, 16 bytes long.
 Data: <(kq )           > 28 6B 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000229E27160E0, 16 bytes long.
 Data: < kq )           > 00 6B 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000229E270FF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000229E2715780, 16 bytes long.
 Data: <&#216;jq )           > D8 6A 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000229E2716220, 16 bytes long.
 Data: <&#176;jq )           > B0 6A 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000229E27156E0, 16 bytes long.
 Data: < jq )           > 88 6A 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229E27164F0, 16 bytes long.
 Data: <`jq )           > 60 6A 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229E2714C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000229E2715FA0, 16 bytes long.
 Data: <h o )           > 68 F4 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000229E270FE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000229E2715F00, 16 bytes long.
 Data: <@ o )           > 40 F4 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229E2715AF0, 16 bytes long.
 Data: <  o )           > 18 F4 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229E2716590, 16 bytes long.
 Data: <  o )           > F0 F3 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229E27164A0, 16 bytes long.
 Data: <&#200; o )           > C8 F3 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229E2716310, 16 bytes long.
 Data: <  o )           > A0 F3 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229E2715870, 16 bytes long.
 Data: <x o )           > 78 F3 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229E2710590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000229E2715E60, 16 bytes long.
 Data: <P o )           > 50 F3 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229E26FF350, 320 bytes long.
 Data: <`^q )     q )   > 60 5E 71 E2 29 02 00 00 90 05 71 E2 29 02 00 00 
{279} normal block at 0x00000229E2716400, 16 bytes long.
 Data: <@jq )           > 40 6A 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229E2716090, 16 bytes long.
 Data: < jq )           > 18 6A 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229E270FA50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000229E27162C0, 16 bytes long.
 Data: < iq )           > F0 69 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229E270FDB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000229E2715820, 16 bytes long.
 Data: <8iq )           > 38 69 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000229E2716040, 16 bytes long.
 Data: < iq )           > 10 69 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229E2715A00, 16 bytes long.
 Data: < hq )           > E8 68 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000229E2715EB0, 16 bytes long.
 Data: <&#192;hq )           > C0 68 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229E2716540, 16 bytes long.
 Data: < hq )           > 98 68 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000229E2715D20, 16 bytes long.
 Data: <phq )           > 70 68 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229E2715F50, 16 bytes long.
 Data: < Qq )           > 10 51 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229E2715110, 40 bytes long.
 Data: <P_q )   &#192;Ex )   > 50 5F 71 E2 29 02 00 00 C0 45 78 E4 29 02 00 00 
{265} normal block at 0x00000229E2715690, 16 bytes long.
 Data: <Phq )           > 50 68 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229E2715BE0, 16 bytes long.
 Data: <(hq )           > 28 68 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000229E270FB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000229E27158C0, 16 bytes long.
 Data: < hq )           > 00 68 71 E2 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229E2716800, 992 bytes long.
 Data: <&#192;Xq )     p )   > C0 58 71 E2 29 02 00 00 10 FB 70 E2 29 02 00 00 
{97} normal block at 0x00000229E270F9F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000229E270DC60, 16 bytes long.
 Data: <P&#212;o )           > 50 D4 6F E2 29 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000229E26FD450, 40 bytes long.
 Data: <`&#220;p )     p )   > 60 DC 70 E2 29 02 00 00 F0 F9 70 E2 29 02 00 00 
{72} normal block at 0x00000229E270D620, 16 bytes long.
 Data: <   &#190;            > 80 EA 9F BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000229E270D580, 16 bytes long.
 Data: <@  &#190;            > 40 E9 9F BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000229E270DD00, 16 bytes long.
 Data: < W &#190;            > F8 57 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000229E270D5D0, 16 bytes long.
 Data: <&#216;W &#190;            > D8 57 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000229E270E1B0, 16 bytes long.
 Data: <P  &#190;            > 50 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000229E270E2F0, 16 bytes long.
 Data: <0  &#190;            > 30 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000229E270D8F0, 16 bytes long.
 Data: <   &#190;            > E0 02 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000229E270DF30, 16 bytes long.
 Data: <   &#190;            > 10 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000229E270E2A0, 16 bytes long.
 Data: <p  &#190;            > 70 04 9C BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000229E270D8A0, 16 bytes long.
 Data: < &#192; &#190;            > 18 C0 9A BE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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