Task 38644864

Name cdk8_A22_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND5782_0
Workunit 31590131
Created 10 May 2026, 7:52:15 UTC
Sent 10 May 2026, 7:52:18 UTC
Report deadline 15 May 2026, 7:52:18 UTC
Received 10 May 2026, 12:52:51 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628418
Run time 5 hours 0 min 33 sec
CPU time 5 hours 4 min 34 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,336.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 897.57 MB
Peak swap size 10.19 GB
Peak disk usage 3.27 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>
08:54:44 (29484): wrapper (7.9.26016): starting
08:54:44 (29484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A11_0.pdb
QB_A22_A11_0.xml
QB_A22_A11.inpcrd
QB_A22_A11_input.yaml
QB_A22_A11.pdb
QB_A22_A11.prmtop
QB_A22_A11_sys.xml
run.bat
run.sh
08:54:46 (29484): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:54:46 (29484): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 469, in get_posvel
    self.velocities = state.getVelocities(asNumpy=True).value_in_unit(nanometers/picoseconds)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 18642, in getVelocities
    self._velocitiesNumpy = numpy.empty([self._getNumParticles(), 3], numpy.float64)
                            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
numpy.core._exceptions._ArrayMemoryError: Unable to allocate 1.91 MiB for an array with shape (83665, 3) and data type float64
13:49:59 (29484): C:/Windows/system32/cmd.exe exited; CPU time 18274.359375
13:49:59 (29484): app exit status: 0x16
13:49:59 (29484): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 320672119 bytes.
Dumping objects ->
{3835247} normal block at 0x0000021F1D5412C0, 48 bytes long.
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{3835236} normal block at 0x0000021F1D6860B0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835225} normal block at 0x0000021F1D686470, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835214} normal block at 0x0000021F1D6863B0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835203} normal block at 0x0000021F1D685F90, 32 bytes long.
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{3835172} normal block at 0x0000021F1D5413A0, 48 bytes long.
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{3835161} normal block at 0x0000021F1D6256A0, 180 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) : {3835158} normal block at 0x0000021F1B8D6FE0, 8 bytes long.
 Data: <  &#137;     > 00 00 89 1B 1F 02 00 00 
{3834561} normal block at 0x0000021F1D624F20, 180 bytes long.
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{3833965} normal block at 0x0000021F1B8D6C20, 8 bytes long.
 Data: <P&#182;h     > 50 B6 68 1D 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000021F1B8E1DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021F1B8CB070, 80 bytes long.
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{298} normal block at 0x0000021F1B8E37C0, 16 bytes long.
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{297} normal block at 0x0000021F1B8E2FF0, 16 bytes long.
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{296} normal block at 0x0000021F1B8DC650, 32 bytes long.
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{295} normal block at 0x0000021F1B8E3CC0, 16 bytes long.
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{294} normal block at 0x0000021F1B8E2F00, 16 bytes long.
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{293} normal block at 0x0000021F1B8E36D0, 16 bytes long.
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{292} normal block at 0x0000021F1B8E2EB0, 16 bytes long.
 Data: < @&#142;             > 80 40 8E 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F1B8DD6F0, 48 bytes long.
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{290} normal block at 0x0000021F1B8E2FA0, 16 bytes long.
 Data: < a&#140;             > 88 61 8C 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F1B8DC4D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000021F1B8E3360, 16 bytes long.
 Data: <`a&#140;             > 60 61 8C 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021F1B8E3C70, 16 bytes long.
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{285} normal block at 0x0000021F1B8E3130, 16 bytes long.
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{284} normal block at 0x0000021F1B8E2E60, 16 bytes long.
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{283} normal block at 0x0000021F1B8E3DB0, 16 bytes long.
 Data: <&#192;`&#140;             > C0 60 8C 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F1B8E3630, 16 bytes long.
 Data: < `&#140;             > 98 60 8C 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F1B8DC470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000021F1B8E3860, 16 bytes long.
 Data: <p`&#140;             > 70 60 8C 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F1B8C6070, 320 bytes long.
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{278} normal block at 0x0000021F1B8E3AE0, 16 bytes long.
 Data: <`@&#142;             > 60 40 8E 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F1B8E39A0, 16 bytes long.
 Data: <8@&#142;             > 38 40 8E 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F1B8DC050, 32 bytes long.
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{275} normal block at 0x0000021F1B8E33B0, 16 bytes long.
 Data: < @&#142;             > 10 40 8E 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F1B8DBFF0, 32 bytes long.
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{273} normal block at 0x0000021F1B8E3B30, 16 bytes long.
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{272} normal block at 0x0000021F1B8E3950, 16 bytes long.
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{271} normal block at 0x0000021F1B8E3400, 16 bytes long.
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{270} normal block at 0x0000021F1B8E3770, 16 bytes long.
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{269} normal block at 0x0000021F1B8E3A90, 16 bytes long.
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{268} normal block at 0x0000021F1B8E38B0, 16 bytes long.
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{266} normal block at 0x0000021F1B8E3310, 16 bytes long.
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{264} normal block at 0x0000021F1B8E39F0, 16 bytes long.
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{263} normal block at 0x0000021F1B8E32C0, 16 bytes long.
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{262} normal block at 0x0000021F1B8DC350, 32 bytes long.
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{261} normal block at 0x0000021F1B8E3270, 16 bytes long.
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{260} normal block at 0x0000021F1B8E3E20, 992 bytes long.
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{96} normal block at 0x0000021F1B8DBE10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000021F1B8D79E0, 16 bytes long.
 Data: <&#160;&#213;              > A0 D5 8D 1B 1F 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000021F1B8DD5A0, 40 bytes long.
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{73} normal block at 0x0000021F1B8D71C0, 16 bytes long.
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{72} normal block at 0x0000021F1B8D7170, 16 bytes long.
 Data: <@&#233;Q&#214;&#247;           > 40 E9 51 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021F1B8D74E0, 16 bytes long.
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{70} normal block at 0x0000021F1B8D6BD0, 16 bytes long.
 Data: <&#216;WN&#214;&#247;           > D8 57 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F1B8D78A0, 16 bytes long.
 Data: <P N&#214;&#247;           > 50 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F1B8D6E00, 16 bytes long.
 Data: <0 N&#214;&#247;           > 30 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F1B8D6B80, 16 bytes long.
 Data: <&#224; N&#214;&#247;           > E0 02 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F1B8D6EA0, 16 bytes long.
 Data: <  N&#214;&#247;           > 10 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F1B8D77B0, 16 bytes long.
 Data: <p N&#214;&#247;           > 70 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F1B8D7990, 16 bytes long.
 Data: < &#192;L&#214;&#247;           > 18 C0 4C D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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