Task 38644196

Name shp2_A07_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5238_5
Workunit 31589620
Created 8 May 2026, 7:22:24 UTC
Sent 8 May 2026, 7:22:28 UTC
Report deadline 13 May 2026, 7:22:28 UTC
Received 8 May 2026, 12:02:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 650754
Run time 9 min 11 sec
CPU time 8 min 19 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,336.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 874.39 MB
Peak swap size 10.20 GB
Peak disk usage 2.81 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>
12:53:14 (5320): wrapper (7.9.26016): starting
12:53:14 (5320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
12:53:16 (5320): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:53:16 (5320): 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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINCdata\slots\1\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
13:01:38 (5320): C:/Windows/system32/cmd.exe exited; CPU time 499.687500
13:01:38 (5320): app exit status: 0x16
13:01:38 (5320): 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: 5287413 bytes.
Dumping objects ->
{3835229} normal block at 0x00000176CED064C0, 48 bytes long.
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{3835218} normal block at 0x00000176D0A43DF0, 32 bytes long.
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{3835207} normal block at 0x00000176D0A440F0, 32 bytes long.
 Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835196} normal block at 0x00000176D0A43F70, 32 bytes long.
 Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835185} normal block at 0x00000176D0A43CD0, 32 bytes long.
 Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64 
{3835154} normal block at 0x00000176CED05810, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835143} normal block at 0x00000176D09A2270, 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) : {3835140} normal block at 0x00000176CECD6590, 8 bytes long.
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{3834543} normal block at 0x00000176D09A2AE0, 180 bytes long.
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{3833947} normal block at 0x00000176CECD6810, 8 bytes long.
 Data: <P`&#164;&#208;v   > 50 60 A4 D0 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000176CECE12D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000176CECC5BC0, 80 bytes long.
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{289} normal block at 0x00000176CECE3120, 16 bytes long.
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{288} normal block at 0x00000176CECE3080, 16 bytes long.
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{287} normal block at 0x00000176CECDE190, 32 bytes long.
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{286} normal block at 0x00000176CECE2FE0, 16 bytes long.
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{285} normal block at 0x00000176CECE2DB0, 16 bytes long.
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{284} normal block at 0x00000176CECE3260, 16 bytes long.
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{283} normal block at 0x00000176CECE2400, 16 bytes long.
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{282} normal block at 0x00000176CECDE900, 48 bytes long.
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{281} normal block at 0x00000176CECE2E00, 16 bytes long.
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{280} normal block at 0x00000176CECDE0D0, 32 bytes long.
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{279} normal block at 0x00000176CECE2F90, 16 bytes long.
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{277} normal block at 0x00000176CECE2630, 16 bytes long.
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{276} normal block at 0x00000176CECE2A90, 16 bytes long.
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{275} normal block at 0x00000176CECE2D60, 16 bytes long.
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{274} normal block at 0x00000176CECE2A40, 16 bytes long.
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{273} normal block at 0x00000176CECE2D10, 16 bytes long.
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{272} normal block at 0x00000176CECDD710, 32 bytes long.
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{271} normal block at 0x00000176CECE2E50, 16 bytes long.
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{270} normal block at 0x00000176CECC5A40, 320 bytes long.
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{269} normal block at 0x00000176CECE31C0, 16 bytes long.
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{268} normal block at 0x00000176CECE2EF0, 16 bytes long.
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{267} normal block at 0x00000176CECDD9B0, 32 bytes long.
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{266} normal block at 0x00000176CECE23B0, 16 bytes long.
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{265} normal block at 0x00000176CECDE130, 32 bytes long.
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{264} normal block at 0x00000176CECE2CC0, 16 bytes long.
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{263} normal block at 0x00000176CECE2EA0, 16 bytes long.
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{262} normal block at 0x00000176CECE2810, 16 bytes long.
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{261} normal block at 0x00000176CECE2540, 16 bytes long.
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{260} normal block at 0x00000176CECE29F0, 16 bytes long.
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{259} normal block at 0x00000176CECE28B0, 16 bytes long.
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{257} normal block at 0x00000176CECE2900, 16 bytes long.
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{256} normal block at 0x00000176CECDE9E0, 40 bytes long.
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{255} normal block at 0x00000176CECE2360, 16 bytes long.
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{254} normal block at 0x00000176CECE24A0, 16 bytes long.
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{253} normal block at 0x00000176CECDD830, 32 bytes long.
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{252} normal block at 0x00000176CECE2680, 16 bytes long.
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{251} normal block at 0x00000176CECE3320, 992 bytes long.
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{87} normal block at 0x00000176CECDD530, 32 bytes long.
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{86} normal block at 0x00000176CECD6860, 16 bytes long.
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{85} normal block at 0x00000176CECDE890, 40 bytes long.
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{64} normal block at 0x00000176CECD69F0, 16 bytes long.
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{63} normal block at 0x00000176CECD6540, 16 bytes long.
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{62} normal block at 0x00000176CECD69A0, 16 bytes long.
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{61} normal block at 0x00000176CECD68B0, 16 bytes long.
 Data: <&#216;WT&#221;&#247;           > D8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000176CECD6D10, 16 bytes long.
 Data: <P T&#221;&#247;           > 50 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000176CECD6900, 16 bytes long.
 Data: <0 T&#221;&#247;           > 30 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000176CECD7080, 16 bytes long.
 Data: <&#224; T&#221;&#247;           > E0 02 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000176CECD6360, 16 bytes long.
 Data: <  T&#221;&#247;           > 10 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000176CECD64A0, 16 bytes long.
 Data: <p T&#221;&#247;           > 70 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000176CECD67C0, 16 bytes long.
 Data: < &#192;R&#221;&#247;           > 18 C0 52 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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