Task 38643990

Name shp2_A12_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8739_8
Workunit 31589658
Created 8 May 2026, 0:39:53 UTC
Sent 8 May 2026, 0:39:57 UTC
Report deadline 13 May 2026, 0:39:57 UTC
Received 8 May 2026, 3:42:51 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641350
Run time 3 hours 2 min 54 sec
CPU time 3 hours 4 min 14 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 19,414.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 990.48 MB
Peak swap size 5.88 GB
Peak disk usage 3.11 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>
02:41:02 (9380): wrapper (7.9.26016): starting
02:41:02 (9380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
02:41:04 (9380): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:41:04 (9380): 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
05:40:48 (9380): C:/Windows/system32/cmd.exe exited; CPU time 11054.203125
05:40:48 (9380): app exit status: 0x16
05:40:48 (9380): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 159786889 bytes.
Dumping objects ->
{3835238} normal block at 0x000001995E0256A0, 48 bytes long.
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{3835227} normal block at 0x000001995E025630, 48 bytes long.
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{3835216} normal block at 0x000001995E025550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835205} normal block at 0x000001995E0255C0, 48 bytes long.
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{3835194} normal block at 0x000001995E025B00, 48 bytes long.
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{3835163} normal block at 0x000001995FC5AC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000001995FC6F0D0, 102 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) : {3835149} normal block at 0x000001995E01DF00, 8 bytes long.
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{3834543} normal block at 0x000001995FC6F4F0, 102 bytes long.
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{3833959} normal block at 0x000001995E01D9B0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001995E0116E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001995E0128E0, 80 bytes long.
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{295} normal block at 0x000001995E026BF0, 16 bytes long.
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{294} normal block at 0x000001995E0262E0, 16 bytes long.
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{293} normal block at 0x000001995E01FFA0, 32 bytes long.
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{292} normal block at 0x000001995E026240, 16 bytes long.
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{291} normal block at 0x000001995E026B00, 16 bytes long.
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{290} normal block at 0x000001995E026880, 16 bytes long.
 Data: <Xr ^            > 58 72 02 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001995E026150, 16 bytes long.
 Data: <0r ^            > 30 72 02 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001995E025940, 48 bytes long.
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{287} normal block at 0x000001995E026D80, 16 bytes long.
 Data: < &#248; ^            > 08 F8 00 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001995E0203C0, 32 bytes long.
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{285} normal block at 0x000001995E026E20, 16 bytes long.
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{283} normal block at 0x000001995E026290, 16 bytes long.
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{282} normal block at 0x000001995E026830, 16 bytes long.
 Data: < &#247; ^            > 90 F7 00 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001995E026740, 16 bytes long.
 Data: <h&#247; ^            > 68 F7 00 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001995E026100, 16 bytes long.
 Data: <@&#247; ^            > 40 F7 00 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001995E026920, 16 bytes long.
 Data: < &#247; ^            > 18 F7 00 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001995E020360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001995E0269C0, 16 bytes long.
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{276} normal block at 0x000001995E00F6F0, 320 bytes long.
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{275} normal block at 0x000001995E0267E0, 16 bytes long.
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{274} normal block at 0x000001995E026CE0, 16 bytes long.
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{273} normal block at 0x000001995E0202A0, 32 bytes long.
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{272} normal block at 0x000001995E0265B0, 16 bytes long.
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{271} normal block at 0x000001995E020240, 32 bytes long.
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{270} normal block at 0x000001995E026BA0, 16 bytes long.
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{269} normal block at 0x000001995E0261F0, 16 bytes long.
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{268} normal block at 0x000001995E0266A0, 16 bytes long.
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{267} normal block at 0x000001995E026C90, 16 bytes long.
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{266} normal block at 0x000001995E0261A0, 16 bytes long.
 Data: <hp ^            > 68 70 02 5E 99 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001995E026F60, 16 bytes long.
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{263} normal block at 0x000001995E026060, 16 bytes long.
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{262} normal block at 0x000001995E0257F0, 40 bytes long.
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{261} normal block at 0x000001995E0266F0, 16 bytes long.
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{260} normal block at 0x000001995E026970, 16 bytes long.
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{259} normal block at 0x000001995E020300, 32 bytes long.
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{258} normal block at 0x000001995E026C40, 16 bytes long.
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{257} normal block at 0x000001995E026FD0, 992 bytes long.
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{93} normal block at 0x000001995E020540, 32 bytes long.
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{92} normal block at 0x000001995E01E590, 16 bytes long.
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{91} normal block at 0x000001995E00E4A0, 40 bytes long.
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{70} normal block at 0x000001995E01E630, 16 bytes long.
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{69} normal block at 0x000001995E01E4A0, 16 bytes long.
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{68} normal block at 0x000001995E01DE60, 16 bytes long.
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{67} normal block at 0x000001995E01D910, 16 bytes long.
 Data: <&#216;W&#221;&#191;&#246;           > D8 57 DD BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001995E01E4F0, 16 bytes long.
 Data: <P &#221;&#191;&#246;           > 50 04 DD BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001995E01DAF0, 16 bytes long.
 Data: <0 &#221;&#191;&#246;           > 30 04 DD BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001995E01DDC0, 16 bytes long.
 Data: <&#224; &#221;&#191;&#246;           > E0 02 DD BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001995E01DFA0, 16 bytes long.
 Data: <  &#221;&#191;&#246;           > 10 04 DD BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001995E01E0E0, 16 bytes long.
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{61} normal block at 0x000001995E01E400, 16 bytes long.
 Data: < &#192;&#219;&#191;&#246;           > 18 C0 DB BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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