Task 38635527

Name cdk8_A26_A32_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND8823_5
Workunit 31577394
Created 28 Apr 2026, 13:28:04 UTC
Sent 28 Apr 2026, 13:28:08 UTC
Report deadline 3 May 2026, 13:28:08 UTC
Received 28 Apr 2026, 14:13:13 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652183
Run time 20 min 33 sec
CPU time 17 min 40 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,331.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 790.54 MB
Peak swap size 11.64 GB
Peak disk usage 2.82 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:52:04 (18212): wrapper (7.9.26016): starting
07:52:04 (18212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
07:52:06 (18212): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:52:06 (18212): 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
08:11:47 (18212): C:/Windows/system32/cmd.exe exited; CPU time 1060.593750
08:11:47 (18212): app exit status: 0x16
08:11:47 (18212): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 23521819 bytes.
Dumping objects ->
{3835258} normal block at 0x00000212454B7A50, 48 bytes long.
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{3835247} normal block at 0x0000021243814800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000021243814720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000021243814DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000021243814950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x00000212454C8E40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835170} normal block at 0x000002124380D4D0, 8 bytes long.
 Data: <  'E    > 00 00 27 45 12 02 00 00 
{3833959} normal block at 0x000002124380D750, 8 bytes long.
 Data: < &#214; C    > 90 D6 7F 43 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021243801480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021243801F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021243815360, 16 bytes long.
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{294} normal block at 0x0000021243815400, 16 bytes long.
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{293} normal block at 0x0000021243811210, 32 bytes long.
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{292} normal block at 0x00000212438154A0, 16 bytes long.
 Data: <Xe C            > 58 65 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000212438153B0, 16 bytes long.
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{290} normal block at 0x0000021243815FE0, 16 bytes long.
 Data: < e C            > 08 65 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000212438161C0, 16 bytes long.
 Data: <&#224;d C            > E0 64 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021243814B80, 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 0x00000212438155E0, 16 bytes long.
 Data: <&#232;( C            > E8 28 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021243810F70, 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 0x0000021243815E00, 16 bytes long.
 Data: <&#192;( C            > C0 28 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021243815630, 16 bytes long.
 Data: < ( C            > 98 28 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021243815A40, 16 bytes long.
 Data: <p( C            > 70 28 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021243816080, 16 bytes long.
 Data: <H( C            > 48 28 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021243815DB0, 16 bytes long.
 Data: < ( C            > 20 28 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021243816170, 16 bytes long.
 Data: <&#248;' C            > F8 27 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021243810850, 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 0x0000021243815310, 16 bytes long.
 Data: <&#208;' C            > D0 27 80 43 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000212438027D0, 320 bytes long.
 Data: < S C    P  C    > 10 53 81 43 12 02 00 00 50 08 81 43 12 02 00 00 
{275} normal block at 0x0000021243816120, 16 bytes long.
 Data: <&#192;d C            > C0 64 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021243815590, 16 bytes long.
 Data: < d C            > 98 64 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021243811330, 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 0x0000021243816210, 16 bytes long.
 Data: <pd C            > 70 64 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000212438113F0, 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 0x0000021243815E50, 16 bytes long.
 Data: <&#184;c C            > B8 63 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021243815EF0, 16 bytes long.
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{268} normal block at 0x0000021243815BD0, 16 bytes long.
 Data: <hc C            > 68 63 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021243815860, 16 bytes long.
 Data: <@c C            > 40 63 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000212438160D0, 16 bytes long.
 Data: < c C            > 18 63 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021243816030, 16 bytes long.
 Data: <&#240;b C            > F0 62 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000212438152C0, 16 bytes long.
 Data: <0J C            > 30 4A 81 43 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021243814A30, 40 bytes long.
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{261} normal block at 0x0000021243815950, 16 bytes long.
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{260} normal block at 0x0000021243815A90, 16 bytes long.
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{259} normal block at 0x0000021243810F10, 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 0x0000021243815F40, 16 bytes long.
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{257} normal block at 0x0000021243816280, 992 bytes long.
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{93} normal block at 0x0000021243811690, 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 0x000002124380D160, 16 bytes long.
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{91} normal block at 0x00000212437FE320, 40 bytes long.
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{70} normal block at 0x000002124380D1B0, 16 bytes long.
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{69} normal block at 0x000002124380D390, 16 bytes long.
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{68} normal block at 0x000002124380D5C0, 16 bytes long.
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{67} normal block at 0x000002124380DED0, 16 bytes long.
 Data: <&#216;W &#164;&#247;           > D8 57 0E A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002124380D200, 16 bytes long.
 Data: <P  &#164;&#247;           > 50 04 0E A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002124380D2F0, 16 bytes long.
 Data: <0  &#164;&#247;           > 30 04 0E A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002124380D020, 16 bytes long.
 Data: <&#224;  &#164;&#247;           > E0 02 0E A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002124380D6B0, 16 bytes long.
 Data: <   &#164;&#247;           > 10 04 0E A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002124380D660, 16 bytes long.
 Data: <p  &#164;&#247;           > 70 04 0E A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002124380CFD0, 16 bytes long.
 Data: < &#192; &#164;&#247;           > 18 C0 0C A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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