Task 38643624

Name shp2_A04_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5346_4
Workunit 31589606
Created 7 May 2026, 16:31:07 UTC
Sent 7 May 2026, 16:31:12 UTC
Report deadline 12 May 2026, 16:31:12 UTC
Received 7 May 2026, 19:47:02 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 618582
Run time 2 hours 52 min 47 sec
CPU time 2 hours 47 min 5 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,073.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 918.42 MB
Peak swap size 13.50 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:53:55 (4588): wrapper (7.9.26016): starting
09:53:55 (4588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
09:54:01 (4588): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:54:01 (4588): 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
12:46:24 (4588): C:/Windows/system32/cmd.exe exited; CPU time 10025.421875
12:46:24 (4588): app exit status: 0x16
12:46:24 (4588): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 132208679 bytes.
Dumping objects ->
{3835322} normal block at 0x000002100FFBD4D0, 48 bytes long.
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{3835311} normal block at 0x000002100FFBD000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002100FFBC970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000002100E1E4970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002100E1E4820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000021010006D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002100FF308F0, 155 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) : {3835233} normal block at 0x000002100E1DAFB0, 8 bytes long.
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{3834585} normal block at 0x000002100FF303B0, 155 bytes long.
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{3833961} normal block at 0x000002100E1DA9C0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002100E1E1440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002100E1D6570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002100E1E5AC0, 16 bytes long.
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{295} normal block at 0x000002100E1E55C0, 16 bytes long.
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{294} normal block at 0x000002100E1E02B0, 32 bytes long.
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{293} normal block at 0x000002100E1E5C50, 16 bytes long.
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{292} normal block at 0x000002100E1E5480, 16 bytes long.
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{291} normal block at 0x000002100E1E6380, 16 bytes long.
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{290} normal block at 0x000002100E1E60B0, 16 bytes long.
 Data: <Pf              > 50 66 1E 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002100E1E4C80, 48 bytes long.
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{288} normal block at 0x000002100E1E5430, 16 bytes long.
 Data: <&#248;               > F8 90 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002100E1E05B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002100E1E5E30, 16 bytes long.
 Data: <&#208;               > D0 90 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002100E1E6010, 16 bytes long.
 Data: <&#168;               > A8 90 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002100E1E5A20, 16 bytes long.
 Data: <                > 80 90 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002100E1E61A0, 16 bytes long.
 Data: <X               > 58 90 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002100E1E6150, 16 bytes long.
 Data: <0               > 30 90 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002100E1E5D90, 16 bytes long.
 Data: <                > 08 90 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002100E1E0130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002100E1E5890, 16 bytes long.
 Data: <&#224;               > E0 8F 1D 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002100E1D8FE0, 320 bytes long.
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{276} normal block at 0x000002100E1E5C00, 16 bytes long.
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{275} normal block at 0x000002100E1E59D0, 16 bytes long.
 Data: < f              > 08 66 1E 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002100E1E00D0, 32 bytes long.
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{273} normal block at 0x000002100E1E5B60, 16 bytes long.
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{272} normal block at 0x000002100E1DFF50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002100E1E5FC0, 16 bytes long.
 Data: <(e              > 28 65 1E 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002100E1E5A70, 16 bytes long.
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{269} normal block at 0x000002100E1E6330, 16 bytes long.
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{268} normal block at 0x000002100E1E5F70, 16 bytes long.
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{267} normal block at 0x000002100E1E61F0, 16 bytes long.
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{266} normal block at 0x000002100E1E5700, 16 bytes long.
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{264} normal block at 0x000002100E1E62E0, 16 bytes long.
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{263} normal block at 0x000002100E1E49E0, 40 bytes long.
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{262} normal block at 0x000002100E1E57A0, 16 bytes long.
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{261} normal block at 0x000002100E1E6100, 16 bytes long.
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{260} normal block at 0x000002100E1DFA70, 32 bytes long.
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{259} normal block at 0x000002100E1E6240, 16 bytes long.
 Data: <&#240;c              > F0 63 1E 0E 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002100E1E63F0, 992 bytes long.
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{94} normal block at 0x000002100E1DFFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002100E1DB000, 16 bytes long.
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{92} normal block at 0x000002100E1E4DD0, 40 bytes long.
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{71} normal block at 0x000002100E1DA830, 16 bytes long.
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{70} normal block at 0x000002100E1DAF60, 16 bytes long.
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{69} normal block at 0x000002100E1DA970, 16 bytes long.
 Data: <&#248;W&#234;&#182;&#247;           > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002100E1DA740, 16 bytes long.
 Data: <&#216;W&#234;&#182;&#247;           > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002100E1DA3D0, 16 bytes long.
 Data: <P &#234;&#182;&#247;           > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002100E1DA470, 16 bytes long.
 Data: <0 &#234;&#182;&#247;           > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002100E1DA330, 16 bytes long.
 Data: <&#224; &#234;&#182;&#247;           > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002100E1DABA0, 16 bytes long.
 Data: <  &#234;&#182;&#247;           > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002100E1DA240, 16 bytes long.
 Data: <p &#234;&#182;&#247;           > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002100E1DB0F0, 16 bytes long.
 Data: < &#192;&#232;&#182;&#247;           > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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