Task 38644091

Name shp2_A26_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8717_1
Workunit 31589767
Created 8 May 2026, 3:37:35 UTC
Sent 8 May 2026, 3:37:37 UTC
Report deadline 13 May 2026, 3:37:37 UTC
Received 8 May 2026, 9:11:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 649650
Run time 51 min 12 sec
CPU time 51 min 12 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.06 MB
Peak swap size 13.08 GB
Peak disk usage 2.82 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>
03:21:10 (16900): wrapper (7.9.26016): starting
03:21:10 (16900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
03:21:11 (16900): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:21:11 (16900): 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 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\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
04:10:44 (16900): C:/Windows/system32/cmd.exe exited; CPU time 3072.500000
04:10:44 (16900): app exit status: 0x16
04:10:44 (16900): 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: 35333067 bytes.
Dumping objects ->
{3835567} normal block at 0x000001E669033810, 48 bytes long.
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{3835556} normal block at 0x000001E669033C70, 48 bytes long.
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{3835545} normal block at 0x000001E669033730, 48 bytes long.
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{3835534} normal block at 0x000001E6690336C0, 48 bytes long.
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{3835523} normal block at 0x000001E669033C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001E66AD964C0, 64 bytes long.
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{3835481} normal block at 0x000001E66AD1EAA0, 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) : {3835478} normal block at 0x000001E66902D060, 8 bytes long.
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{3834701} normal block at 0x000001E66AE23DC0, 235 bytes long.
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{3833953} normal block at 0x000001E66902CC50, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E669021690, 260 bytes long.
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{293} normal block at 0x000001E66901EE60, 80 bytes long.
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{292} normal block at 0x000001E669034D20, 16 bytes long.
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{291} normal block at 0x000001E669034910, 16 bytes long.
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{290} normal block at 0x000001E669030440, 32 bytes long.
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{289} normal block at 0x000001E669034820, 16 bytes long.
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{288} normal block at 0x000001E669035310, 16 bytes long.
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{287} normal block at 0x000001E6690347D0, 16 bytes long.
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{286} normal block at 0x000001E669034960, 16 bytes long.
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{285} normal block at 0x000001E669020E10, 48 bytes long.
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{284} normal block at 0x000001E6690352C0, 16 bytes long.
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{283} normal block at 0x000001E669030800, 32 bytes long.
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{282} normal block at 0x000001E669034B90, 16 bytes long.
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{280} normal block at 0x000001E669034780, 16 bytes long.
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{279} normal block at 0x000001E669035270, 16 bytes long.
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{278} normal block at 0x000001E669034730, 16 bytes long.
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{277} normal block at 0x000001E669035220, 16 bytes long.
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{276} normal block at 0x000001E6690346E0, 16 bytes long.
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{275} normal block at 0x000001E669030380, 32 bytes long.
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{274} normal block at 0x000001E669034A50, 16 bytes long.
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{273} normal block at 0x000001E669020880, 320 bytes long.
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{272} normal block at 0x000001E669034F50, 16 bytes long.
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{271} normal block at 0x000001E669035130, 16 bytes long.
 Data: < Y i&#230;           > 98 59 03 69 E6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E669030620, 32 bytes long.
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{269} normal block at 0x000001E669034870, 16 bytes long.
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{268} normal block at 0x000001E669030F20, 32 bytes long.
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{267} normal block at 0x000001E669035040, 16 bytes long.
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{266} normal block at 0x000001E6690350E0, 16 bytes long.
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{265} normal block at 0x000001E669035090, 16 bytes long.
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{264} normal block at 0x000001E669034B40, 16 bytes long.
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{263} normal block at 0x000001E669034CD0, 16 bytes long.
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{262} normal block at 0x000001E669034FF0, 16 bytes long.
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{260} normal block at 0x000001E669034C80, 16 bytes long.
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{259} normal block at 0x000001E669020E80, 40 bytes long.
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{258} normal block at 0x000001E669034DC0, 16 bytes long.
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{257} normal block at 0x000001E669035180, 16 bytes long.
 Data: <&#168;W i&#230;           > A8 57 03 69 E6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E669030740, 32 bytes long.
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{255} normal block at 0x000001E669034E10, 16 bytes long.
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{254} normal block at 0x000001E669035780, 992 bytes long.
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{90} normal block at 0x000001E669030140, 32 bytes long.
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{89} normal block at 0x000001E66902D420, 16 bytes long.
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{88} normal block at 0x000001E66901D010, 40 bytes long.
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{67} normal block at 0x000001E66902D3D0, 16 bytes long.
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{66} normal block at 0x000001E66902CFC0, 16 bytes long.
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{65} normal block at 0x000001E66902CF70, 16 bytes long.
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{64} normal block at 0x000001E66902D290, 16 bytes long.
 Data: <&#216;W6 &#246;           > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E66902CF20, 16 bytes long.
 Data: <P 6 &#246;           > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E66902D240, 16 bytes long.
 Data: <0 6 &#246;           > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E66902CED0, 16 bytes long.
 Data: <&#224; 6 &#246;           > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E66902D1F0, 16 bytes long.
 Data: <  6 &#246;           > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E66902CE80, 16 bytes long.
 Data: <p 6 &#246;           > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E66902D510, 16 bytes long.
 Data: < &#192;4 &#246;           > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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