Task 38644018

Name shp2_A05_A25_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND3016_0
Workunit 31589914
Created 8 May 2026, 1:21:15 UTC
Sent 8 May 2026, 1:21:20 UTC
Report deadline 13 May 2026, 1:21:20 UTC
Received 8 May 2026, 12:19:53 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646562
Run time 10 hours 18 min 50 sec
CPU time 10 hours 18 min 50 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 1,393.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.45 MB
Peak swap size 2.27 GB
Peak disk usage 3.16 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:51:08 (6416): wrapper (7.9.26016): starting
18:51:08 (6416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
18:51:32 (6416): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:51:32 (6416): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\5\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
05:17:19 (6416): C:/Windows/system32/cmd.exe exited; CPU time 37130.593750
05:17:19 (6416): app exit status: 0x16
05:17:19 (6416): 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: 354270985 bytes.
Dumping objects ->
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{3835166} normal block at 0x000001F050E1A950, 48 bytes long.
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{3835155} normal block at 0x000001F050E1A800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x000001F050E19B50, 48 bytes long.
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{3835133} normal block at 0x000001F050E19E60, 48 bytes long.
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{3835102} normal block at 0x000001F05297F610, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835088} normal block at 0x000001F050DF6CD0, 8 bytes long.
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{3833941} normal block at 0x000001F050DF7310, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001F050DF59C0, 260 bytes long.
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{287} normal block at 0x000001F050DD2A10, 80 bytes long.
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{286} normal block at 0x000001F050DF6C30, 16 bytes long.
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{285} normal block at 0x000001F050DF7040, 16 bytes long.
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{284} normal block at 0x000001F050DE95F0, 32 bytes long.
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{283} normal block at 0x000001F050DF7270, 16 bytes long.
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{282} normal block at 0x000001F050DF6F50, 16 bytes long.
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{281} normal block at 0x000001F050DF2ED0, 16 bytes long.
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{280} normal block at 0x000001F050DF3D80, 16 bytes long.
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{279} normal block at 0x000001F050DF2CE0, 48 bytes long.
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{278} normal block at 0x000001F050DF3C90, 16 bytes long.
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{277} normal block at 0x000001F050DE94D0, 32 bytes long.
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{276} normal block at 0x000001F050DF3A60, 16 bytes long.
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{274} normal block at 0x000001F050DF31F0, 16 bytes long.
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{273} normal block at 0x000001F050DF3880, 16 bytes long.
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{272} normal block at 0x000001F050DF3BF0, 16 bytes long.
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{271} normal block at 0x000001F050DF3970, 16 bytes long.
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{270} normal block at 0x000001F050DF3150, 16 bytes long.
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{269} normal block at 0x000001F050DE8E70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001F050DF3920, 16 bytes long.
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{267} normal block at 0x000001F050DF24F0, 320 bytes long.
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{266} normal block at 0x000001F050DF2FC0, 16 bytes long.
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{265} normal block at 0x000001F050DF35B0, 16 bytes long.
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{264} normal block at 0x000001F050DE93B0, 32 bytes long.
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{263} normal block at 0x000001F050DF3470, 16 bytes long.
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{262} normal block at 0x000001F050DE9470, 32 bytes long.
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{261} normal block at 0x000001F050DF3830, 16 bytes long.
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{260} normal block at 0x000001F050DF3560, 16 bytes long.
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{259} normal block at 0x000001F050DF37E0, 16 bytes long.
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{258} normal block at 0x000001F050DF3510, 16 bytes long.
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{257} normal block at 0x000001F050DF3420, 16 bytes long.
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{256} normal block at 0x000001F050DF36A0, 16 bytes long.
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{254} normal block at 0x000001F050DF3100, 16 bytes long.
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{253} normal block at 0x000001F050DF2C00, 40 bytes long.
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{252} normal block at 0x000001F050DF33D0, 16 bytes long.
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{251} normal block at 0x000001F050DF3650, 16 bytes long.
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{250} normal block at 0x000001F050DE90B0, 32 bytes long.
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{249} normal block at 0x000001F050DF3060, 16 bytes long.
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{248} normal block at 0x000001F050DDCD40, 992 bytes long.
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{84} normal block at 0x000001F050DE9350, 32 bytes long.
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{83} normal block at 0x000001F050DF2F70, 16 bytes long.
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{82} normal block at 0x000001F050DF29D0, 40 bytes long.
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{61} normal block at 0x000001F050DF31A0, 16 bytes long.
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{60} normal block at 0x000001F050DF32E0, 16 bytes long.
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{59} normal block at 0x000001F050DF3A10, 16 bytes long.
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{58} normal block at 0x000001F050DF3380, 16 bytes long.
 Data: <&#216;W&#227;	&#247;           > D8 57 E3 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F050DF38D0, 16 bytes long.
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{56} normal block at 0x000001F050DF3740, 16 bytes long.
 Data: <0 &#227;	&#247;           > 30 04 E3 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F050DE7A60, 16 bytes long.
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{54} normal block at 0x000001F050DE7920, 16 bytes long.
 Data: <  &#227;	&#247;           > 10 04 E3 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F050DE78D0, 16 bytes long.
 Data: <p &#227;	&#247;           > 70 04 E3 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F050DE77E0, 16 bytes long.
 Data: < &#192;&#225;	&#247;           > 18 C0 E1 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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