Task 38643824

Name shp2_A21_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4459_2
Workunit 31589738
Created 7 May 2026, 20:03:56 UTC
Sent 7 May 2026, 20:04:00 UTC
Report deadline 12 May 2026, 20:04:00 UTC
Received 7 May 2026, 22:12:23 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 506550
Run time 2 min 32 sec
CPU time 1 min 5 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.62 MB
Peak swap size 13.11 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:09:23 (9472): wrapper (7.9.26016): starting
15:09:23 (9472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
15:09:27 (9472): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:09:27 (9472): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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
15:10:52 (9472): C:/Windows/system32/cmd.exe exited; CPU time 65.453125
15:10:52 (9472): app exit status: 0x16
15:10:52 (9472): 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: 937381 bytes.
Dumping objects ->
{3835320} normal block at 0x0000012493338580, 48 bytes long.
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{3835309} normal block at 0x0000012493338F90, 48 bytes long.
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{3835298} normal block at 0x0000012493338820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x00000124916A4EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000124916A4E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001249334B830, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000124916CAA10, 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) : {3835231} normal block at 0x000001249169B1E0, 8 bytes long.
 Data: <  a&#145;$   > 00 00 61 91 24 01 00 00 
{3834583} normal block at 0x00000124916CA4D0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001249169B230, 8 bytes long.
 Data: < Dj&#145;$   > 00 44 6A 91 24 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000124916A1820, 260 bytes long.
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{296} normal block at 0x0000012491695DF0, 80 bytes long.
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{295} normal block at 0x00000124916A66B0, 16 bytes long.
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{294} normal block at 0x00000124916A5DA0, 16 bytes long.
 Data: < jj&#145;$           > 20 6A 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001249169E360, 32 bytes long.
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{292} normal block at 0x00000124916A5D00, 16 bytes long.
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{291} normal block at 0x00000124916A5D50, 16 bytes long.
 Data: <&#208;ij&#145;$           > D0 69 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000124916A62A0, 16 bytes long.
 Data: <&#168;ij&#145;$           > A8 69 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000124916A5EE0, 16 bytes long.
 Data: < ij&#145;$           > 80 69 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000124916A4BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000124916A64D0, 16 bytes long.
 Data: <H&#181;h&#145;$           > 48 B5 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001249169E9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000124916A5CB0, 16 bytes long.
 Data: < &#181;h&#145;$           > 20 B5 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000124916A63E0, 16 bytes long.
 Data: <&#248;&#180;h&#145;$           > F8 B4 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000124916A5760, 16 bytes long.
 Data: <&#208;&#180;h&#145;$           > D0 B4 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000124916A6200, 16 bytes long.
 Data: <&#168;&#180;h&#145;$           > A8 B4 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000124916A5AD0, 16 bytes long.
 Data: < &#180;h&#145;$           > 80 B4 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000124916A61B0, 16 bytes long.
 Data: <X&#180;h&#145;$           > 58 B4 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001249169EF60, 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 0x00000124916A5B70, 16 bytes long.
 Data: <0&#180;h&#145;$           > 30 B4 68 91 24 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001249168B430, 320 bytes long.
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{275} normal block at 0x00000124916A6390, 16 bytes long.
 Data: <`ij&#145;$           > 60 69 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000124916A5E90, 16 bytes long.
 Data: <8ij&#145;$           > 38 69 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001249169E660, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000124916A6250, 16 bytes long.
 Data: < ij&#145;$           > 10 69 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001249169EDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000124916A6480, 16 bytes long.
 Data: <Xhj&#145;$           > 58 68 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000124916A5B20, 16 bytes long.
 Data: <0hj&#145;$           > 30 68 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000124916A6160, 16 bytes long.
 Data: < hj&#145;$           > 08 68 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000124916A6430, 16 bytes long.
 Data: <&#224;gj&#145;$           > E0 67 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000124916A5DF0, 16 bytes long.
 Data: <&#184;gj&#145;$           > B8 67 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000124916A5C60, 16 bytes long.
 Data: < gj&#145;$           > 90 67 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000124916A62F0, 16 bytes long.
 Data: <&#160;Pj&#145;$           > A0 50 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000124916A50A0, 40 bytes long.
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{261} normal block at 0x00000124916A5BC0, 16 bytes long.
 Data: <pgj&#145;$           > 70 67 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000124916A5A80, 16 bytes long.
 Data: <Hgj&#145;$           > 48 67 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001249169EAE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000124916A6340, 16 bytes long.
 Data: < gj&#145;$           > 20 67 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000124916A6720, 992 bytes long.
 Data: <@cj&#145;$   &#224;&#234;i&#145;$   > 40 63 6A 91 24 01 00 00 E0 EA 69 91 24 01 00 00 
{93} normal block at 0x000001249169E600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001249169AF10, 16 bytes long.
 Data: <&#192;Oj&#145;$           > C0 4F 6A 91 24 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000124916A4FC0, 40 bytes long.
 Data: < &#175;i&#145;$    &#230;i&#145;$   > 10 AF 69 91 24 01 00 00 00 E6 69 91 24 01 00 00 
{70} normal block at 0x000001249169AD30, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001249169AAB0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001249169ABA0, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001249169AA60, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001249169B500, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001249169ADD0, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001249169B370, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001249169B5F0, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001249169AEC0, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001249169A880, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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