Task 38643186

Name shp2_A10_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0819_1
Workunit 31589641
Created 7 May 2026, 11:03:42 UTC
Sent 7 May 2026, 11:03:47 UTC
Report deadline 12 May 2026, 11:03:47 UTC
Received 7 May 2026, 11:07:55 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 530887
Run time 1 min 40 sec
CPU time 41 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,472.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 808.89 MB
Peak swap size 3.88 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:05:24 (3588): wrapper (7.9.26016): starting
08:05:24 (3588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
08:05:34 (3588): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:05:34 (3588): 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:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
08:06:32 (3588): C:/Windows/system32/cmd.exe exited; CPU time 41.859375
08:06:32 (3588): app exit status: 0x16
08:06:32 (3588): 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: 857619 bytes.
Dumping objects ->
{3835194} normal block at 0x000002391E3B5760, 48 bytes long.
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{3835183} normal block at 0x000002391E3B54C0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000002391E3B56F0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000002391E3B5990, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000002391E3B5680, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000002392005C680, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x000002391E3AD630, 8 bytes long.
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{3833951} normal block at 0x000002391E3ADA40, 8 bytes long.
 Data: <&#192;&#229;H 9   > C0 E5 48 1E 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002391E3A1000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002391E3A2820, 80 bytes long.
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{291} normal block at 0x000002391E3B6640, 16 bytes long.
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{290} normal block at 0x000002391E3B6500, 16 bytes long.
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{289} normal block at 0x000002391E3AFE60, 32 bytes long.
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{288} normal block at 0x000002391E3B6370, 16 bytes long.
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{287} normal block at 0x000002391E3B64B0, 16 bytes long.
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{286} normal block at 0x000002391E3B68C0, 16 bytes long.
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{285} normal block at 0x000002391E3B6B40, 16 bytes long.
 Data: <0q; 9           > 30 71 3B 1E 39 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002391E3B5610, 48 bytes long.
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{283} normal block at 0x000002391E3B67D0, 16 bytes long.
 Data: <(&#246;9 9           > 28 F6 39 1E 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002391E3B0100, 32 bytes long.
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{281} normal block at 0x000002391E3B63C0, 16 bytes long.
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{279} normal block at 0x000002391E3B69B0, 16 bytes long.
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{278} normal block at 0x000002391E3B6AF0, 16 bytes long.
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{277} normal block at 0x000002391E3B6E10, 16 bytes long.
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{276} normal block at 0x000002391E3B60A0, 16 bytes long.
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{275} normal block at 0x000002391E3B6460, 16 bytes long.
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{274} normal block at 0x000002391E3B0580, 32 bytes long.
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{273} normal block at 0x000002391E3B62D0, 16 bytes long.
 Data: < &#245;9 9           > 10 F5 39 1E 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002391E39F510, 320 bytes long.
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{271} normal block at 0x000002391E3B6050, 16 bytes long.
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{270} normal block at 0x000002391E3B5FB0, 16 bytes long.
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{269} normal block at 0x000002391E3B07C0, 32 bytes long.
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{268} normal block at 0x000002391E3B6690, 16 bytes long.
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{267} normal block at 0x000002391E3B0400, 32 bytes long.
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{266} normal block at 0x000002391E3B6230, 16 bytes long.
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{265} normal block at 0x000002391E3B5F60, 16 bytes long.
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{264} normal block at 0x000002391E3B6D70, 16 bytes long.
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{263} normal block at 0x000002391E3B6140, 16 bytes long.
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{262} normal block at 0x000002391E3B6A50, 16 bytes long.
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{261} normal block at 0x000002391E3B6B90, 16 bytes long.
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{259} normal block at 0x000002391E3B6DC0, 16 bytes long.
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{258} normal block at 0x000002391E3B5840, 40 bytes long.
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{257} normal block at 0x000002391E3B6C80, 16 bytes long.
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{256} normal block at 0x000002391E3B6190, 16 bytes long.
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{255} normal block at 0x000002391E3AFB00, 32 bytes long.
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{254} normal block at 0x000002391E3B6870, 16 bytes long.
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{253} normal block at 0x000002391E3B6ED0, 992 bytes long.
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{89} normal block at 0x000002391E3B03A0, 32 bytes long.
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{88} normal block at 0x000002391E3ADB30, 16 bytes long.
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{87} normal block at 0x000002391E39F1A0, 40 bytes long.
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{66} normal block at 0x000002391E3AD950, 16 bytes long.
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{65} normal block at 0x000002391E3AE490, 16 bytes long.
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{64} normal block at 0x000002391E3AD900, 16 bytes long.
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{63} normal block at 0x000002391E3AE580, 16 bytes long.
 Data: <&#216;WL&#242;&#246;           > D8 57 4C F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002391E3AE120, 16 bytes long.
 Data: <P L&#242;&#246;           > 50 04 4C F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002391E3AE4E0, 16 bytes long.
 Data: <0 L&#242;&#246;           > 30 04 4C F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002391E3AE030, 16 bytes long.
 Data: <&#224; L&#242;&#246;           > E0 02 4C F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002391E3AE170, 16 bytes long.
 Data: <  L&#242;&#246;           > 10 04 4C F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002391E3AD680, 16 bytes long.
 Data: <p L&#242;&#246;           > 70 04 4C F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002391E3AD860, 16 bytes long.
 Data: < &#192;J&#242;&#246;           > 18 C0 4A F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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