Task 38643301

Name shp2_A21_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8475_5
Workunit 31589725
Created 7 May 2026, 12:05:50 UTC
Sent 7 May 2026, 12:05:56 UTC
Report deadline 12 May 2026, 12:05:56 UTC
Received 7 May 2026, 12:17:56 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 621335
Run time 10 min 28 sec
CPU time 7 min 11 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,981.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 810.31 MB
Peak swap size 7.07 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run ��p�.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:09:01 (45008): wrapper (7.9.26016): starting
22:09:01 (45008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
22:09:03 (45008): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:09:03 (45008): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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
22:16:35 (45008): C:/Windows/system32/cmd.exe exited; CPU time 431.718750
22:16:35 (45008): app exit status: 0x16
22:16:35 (45008): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 11000221 bytes.
Dumping objects ->
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{3835719} normal block at 0x0000020D47221330, 48 bytes long.
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{3835708} normal block at 0x0000020D472212C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835697} normal block at 0x0000020D47221410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835686} normal block at 0x0000020D47220ED0, 48 bytes long.
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{3835655} normal block at 0x0000020D472D85C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835644} normal block at 0x0000020D457AEAA0, 255 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) : {3835641} normal block at 0x0000020D457C1B70, 8 bytes long.
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{3834822} normal block at 0x0000020D457AE6E0, 255 bytes long.
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{3833975} normal block at 0x0000020D457C1210, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000020D457AE820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020D457AACD0, 80 bytes long.
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{303} normal block at 0x0000020D457C12B0, 16 bytes long.
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{302} normal block at 0x0000020D457C1940, 16 bytes long.
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{301} normal block at 0x0000020D457BB2A0, 32 bytes long.
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{299} normal block at 0x0000020D457C1530, 16 bytes long.
 Data: < &#222;{E            > 10 DE 7B 45 0D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020D457C14E0, 16 bytes long.
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{297} normal block at 0x0000020D457C1170, 16 bytes long.
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{296} normal block at 0x0000020D457BE980, 48 bytes long.
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{295} normal block at 0x0000020D457C1C10, 16 bytes long.
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{294} normal block at 0x0000020D457BAFA0, 32 bytes long.
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{293} normal block at 0x0000020D457C1670, 16 bytes long.
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{291} normal block at 0x0000020D457C1120, 16 bytes long.
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{290} normal block at 0x0000020D457C1BC0, 16 bytes long.
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{289} normal block at 0x0000020D457C0F90, 16 bytes long.
 Data: < &#158;zE            > 98 9E 7A 45 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D457C1850, 16 bytes long.
 Data: <p&#158;zE            > 70 9E 7A 45 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020D457C18F0, 16 bytes long.
 Data: <H&#158;zE            > 48 9E 7A 45 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020D457BB360, 32 bytes long.
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{285} normal block at 0x0000020D457C1710, 16 bytes long.
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{284} normal block at 0x0000020D457A9E20, 320 bytes long.
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{283} normal block at 0x0000020D457C1620, 16 bytes long.
 Data: <&#160;&#221;{E            > A0 DD 7B 45 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D457C1AD0, 16 bytes long.
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{281} normal block at 0x0000020D457BB900, 32 bytes long.
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{280} normal block at 0x0000020D457C1030, 16 bytes long.
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{279} normal block at 0x0000020D457BB8A0, 32 bytes long.
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{278} normal block at 0x0000020D457C1D00, 16 bytes long.
 Data: < &#220;{E            > 98 DC 7B 45 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D457C10D0, 16 bytes long.
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{276} normal block at 0x0000020D457C1800, 16 bytes long.
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{275} normal block at 0x0000020D457C0EF0, 16 bytes long.
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{274} normal block at 0x0000020D457C1CB0, 16 bytes long.
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{273} normal block at 0x0000020D457C18A0, 16 bytes long.
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{271} normal block at 0x0000020D457C1080, 16 bytes long.
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{268} normal block at 0x0000020D457C0FE0, 16 bytes long.
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{267} normal block at 0x0000020D457BB720, 32 bytes long.
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{266} normal block at 0x0000020D457C15D0, 16 bytes long.
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{265} normal block at 0x0000020D457BDB60, 992 bytes long.
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{101} normal block at 0x0000020D457BADC0, 32 bytes long.
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{100} normal block at 0x0000020D457AD020, 16 bytes long.
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{99} normal block at 0x0000020D457BE520, 40 bytes long.
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{78} normal block at 0x0000020D457ACCB0, 16 bytes long.
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{77} normal block at 0x0000020D457ACC60, 16 bytes long.
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{76} normal block at 0x0000020D457ACC10, 16 bytes long.
 Data: <&#248;W&#200;&#213;&#246;           > F8 57 C8 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020D457ACAD0, 16 bytes long.
 Data: <&#216;W&#200;&#213;&#246;           > D8 57 C8 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020D457ACBC0, 16 bytes long.
 Data: <P &#200;&#213;&#246;           > 50 04 C8 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020D457ACE40, 16 bytes long.
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{72} normal block at 0x0000020D457ACA30, 16 bytes long.
 Data: <&#224; &#200;&#213;&#246;           > E0 02 C8 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020D457ACB70, 16 bytes long.
 Data: <  &#200;&#213;&#246;           > 10 04 C8 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020D457ACA80, 16 bytes long.
 Data: <p &#200;&#213;&#246;           > 70 04 C8 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020D457AC990, 16 bytes long.
 Data: < &#192;&#198;&#213;&#246;           > 18 C0 C6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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