Task 38583065

Name PFKFB3_A14_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6263_0
Workunit 31547268
Created 13 Dec 2025, 18:33:28 UTC
Sent 13 Dec 2025, 18:33:36 UTC
Report deadline 18 Dec 2025, 18:33:36 UTC
Received 14 Dec 2025, 13:23:35 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643413
Run time 4 hours 50 min 8 sec
CPU time 4 hours 38 min 41 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,331.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.70 MB
Peak swap size 7.01 GB
Peak disk usage 3.46 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>
16:54:08 (5872): wrapper (7.9.26016): starting
16:54:08 (5872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
16:54:10 (5872): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:54:10 (5872): 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\15\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\15\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.
05:49:04 (3892): wrapper (7.9.26016): starting
05:49:04 (3892): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
07:22:11 (14008): wrapper (7.9.26016): starting
07:22:11 (14008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\openmm_async_re.py", line 432, in __init__
    replica = OMMReplicaATM(i, self.basename, self.service_worker, self.logger, self.keywords)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
    self.load_checkpoint()
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
    self.worker.simulation.loadState(ckptfile)
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
    self.context.setState(mm.XmlSerializer.deserialize(xml))
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\openmm\openmm.py", line 19618, in deserialize
    raise ValueError("Invalid input string")
ValueError: Invalid input string

During handling of the above exception, another exception occurred:

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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
    self._exit("Error when creating replica.")
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
    self.checkpointJob()
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
    self.update_state_of_replica(repl)
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\openmm_async_re.py", line 86, in update_state_of_replica
    stateid = self.status[repl]['stateid_current']
              ^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
    return object.__getattribute__(self,name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'status'
07:22:37 (14008): C:/Windows/system32/cmd.exe exited; CPU time 16.171875
07:22:37 (14008): app exit status: 0x16
07:22:37 (14008): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 302901 bytes.
Dumping objects ->
{1915} normal block at 0x000001D3466D5DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1904} normal block at 0x000001D3466BBD30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1893} normal block at 0x000001D3466C03C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1882} normal block at 0x000001D3466BC310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1871} normal block at 0x000001D3466BCF00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1840} normal block at 0x000001D3466BEEE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1829} normal block at 0x000001D3466BB160, 235 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) : {1826} normal block at 0x000001D3466D3BB0, 8 bytes long.
 Data: <  eF    > 00 00 65 46 D3 01 00 00 
{1050} normal block at 0x000001D3466BB030, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x000001D3466D3A70, 8 bytes long.
 Data: < MmF    > F0 4D 6D 46 D3 01 00 00 
{293} normal block at 0x000001D3466C1700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D3466D3700, 16 bytes long.
 Data: < LmF            > F8 4C 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D3466D3DE0, 16 bytes long.
 Data: < LmF            > D0 4C 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D3466D07C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D3466D3B60, 16 bytes long.
 Data: < LmF            > A8 4C 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D3466D4150, 16 bytes long.
 Data: < LmF            > 80 4C 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D3466D4060, 16 bytes long.
 Data: <XLmF            > 58 4C 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D3466D4560, 16 bytes long.
 Data: <0LmF            > 30 4C 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D3466BEAC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D3466D3ED0, 16 bytes long.
 Data: <X kF            > 58 EA 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D3466D0EE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D3466D4470, 16 bytes long.
 Data: <0 kF            > 30 EA 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D3466D3A20, 16 bytes long.
 Data: <  kF            > 08 EA 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D3466D3AC0, 16 bytes long.
 Data: <  kF            > E0 E9 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D3466D39D0, 16 bytes long.
 Data: <  kF            > B8 E9 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D3466D3C50, 16 bytes long.
 Data: <  kF            > 90 E9 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D3466D3C00, 16 bytes long.
 Data: <h kF            > 68 E9 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D3466D02E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D3466D3D90, 16 bytes long.
 Data: <@ kF            > 40 E9 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D3466BE940, 320 bytes long.
 Data: < =mF      mF    > 90 3D 6D 46 D3 01 00 00 E0 02 6D 46 D3 01 00 00 
{272} normal block at 0x000001D3466D3890, 16 bytes long.
 Data: < LmF            > 10 4C 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D3466D3660, 16 bytes long.
 Data: < KmF            > E8 4B 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D3466D1000, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D3466D3FC0, 16 bytes long.
 Data: < KmF            > C0 4B 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D3466D0C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D3466D3610, 16 bytes long.
 Data: < KmF            > 08 4B 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D3466D4100, 16 bytes long.
 Data: < JmF            > E0 4A 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D3466D4240, 16 bytes long.
 Data: < JmF            > B8 4A 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D3466D40B0, 16 bytes long.
 Data: < JmF            > 90 4A 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D3466D3E80, 16 bytes long.
 Data: <hJmF            > 68 4A 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D3466D3980, 16 bytes long.
 Data: <@JmF            > 40 4A 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D3466D3930, 16 bytes long.
 Data: <p kF            > 70 CF 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D3466BCF70, 40 bytes long.
 Data: <09mF      kF    > 30 39 6D 46 D3 01 00 00 E0 EE 6B 46 D3 01 00 00 
{258} normal block at 0x000001D3466D3B10, 16 bytes long.
 Data: < JmF            > 20 4A 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D3466D4420, 16 bytes long.
 Data: < ImF            > F8 49 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D3466D08E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D3466D4290, 16 bytes long.
 Data: < ImF            > D0 49 6D 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D3466D49D0, 992 bytes long.
 Data: < BmF      mF    > 90 42 6D 46 D3 01 00 00 E0 08 6D 46 D3 01 00 00 
{90} normal block at 0x000001D3466D0340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D3466CD8F0, 16 bytes long.
 Data: <  kF            > B0 FA 6B 46 D3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D3466BFAB0, 40 bytes long.
 Data: <  lF    @ mF    > F0 D8 6C 46 D3 01 00 00 40 03 6D 46 D3 01 00 00 
{67} normal block at 0x000001D3466CCEA0, 16 bytes long.
 Data: <                > 80 EA E8 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D3466CD8A0, 16 bytes long.
 Data: <@               > 40 E9 E8 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D3466CCBD0, 16 bytes long.
 Data: < W              > F8 57 E5 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D3466CD170, 16 bytes long.
 Data: < W              > D8 57 E5 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D3466CD080, 16 bytes long.
 Data: <P               > 50 04 E5 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D3466CD030, 16 bytes long.
 Data: <0               > 30 04 E5 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D3466CD710, 16 bytes long.
 Data: <                > E0 02 E5 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D3466CCE50, 16 bytes long.
 Data: <                > 10 04 E5 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D3466CD120, 16 bytes long.
 Data: <p               > 70 04 E5 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D3466CCFE0, 16 bytes long.
 Data: <                > 18 C0 E3 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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