Task 38642567

Name	cdk8_A24_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND1232_1
Workunit	31589253
Created	6 May 2026, 16:28:46 UTC
Sent	6 May 2026, 16:28:51 UTC
Report deadline	11 May 2026, 16:28:51 UTC
Received	7 May 2026, 14:00:45 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	648712
Run time	5 hours 11 min 25 sec
CPU time	5 hours 11 min 25 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	6,713.83 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	921.68 MB
Peak swap size	7.07 GB
Peak disk usage	3.21 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
�@�~�t�εL�k���� (null)�C
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:30:48 (11620): wrapper (7.9.26016): starting
00:30:48 (11620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
00:30:53 (11620): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:30:53 (11620): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\8\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
05:39:40 (11620): C:/Windows/system32/cmd.exe exited; CPU time 18685.203125
05:39:40 (11620): app exit status: 0x16
05:39:40 (11620): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 301037619 bytes.
Dumping objects ->
{3835259} normal block at 0x0000029AE68CDDC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000029AE68CD7A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000029AE68CDF10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x0000029AE68CD960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000029AE68CD260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x0000029AEA031DF0, 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) : {3835171} normal block at 0x0000029AE68C9F20, 8 bytes long.
 Data: <  $     > 00 00 24 E8 9A 02 00 00 
{3834029} normal block at 0x0000029AE68C9ED0, 8 bytes long.
 Data: <P       > 50 EA 99 E6 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000029AE68C7970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029AE68C8B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000029AE68C95C0, 16 bytes long.
 Data: <                > B8 90 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029AE68C9CA0, 16 bytes long.
 Data: <                > 90 90 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029AE68C34A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000029AE68C9A70, 16 bytes long.
 Data: <h               > 68 90 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029AE68C9930, 16 bytes long.
 Data: <@               > 40 90 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029AE68C97A0, 16 bytes long.
 Data: <                > 18 90 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029AE68C9480, 16 bytes long.
 Data: <                > F0 8F 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029AE68C1E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000029AE68C57B0, 16 bytes long.
 Data: <                > C8 8A 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029AE68C3320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000029AE68C56C0, 16 bytes long.
 Data: <                > A0 8A 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029AE68C5620, 16 bytes long.
 Data: <x               > 78 8A 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029AE68C5580, 16 bytes long.
 Data: <P               > 50 8A 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029AE68C53A0, 16 bytes long.
 Data: <(               > 28 8A 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029AE68C5350, 16 bytes long.
 Data: <                > 00 8A 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029AE68C4EF0, 16 bytes long.
 Data: <                > D8 89 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029AE68C2900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000029AE68C4EA0, 16 bytes long.
 Data: <                > B0 89 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029AE68C89B0, 320 bytes long.
 Data: < N       )      > A0 4E 8C E6 9A 02 00 00 00 29 8C E6 9A 02 00 00 
{269} normal block at 0x0000029AE68C5670, 16 bytes long.
 Data: <                > D0 8F 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029AE68C4D10, 16 bytes long.
 Data: <                > A8 8F 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029AE68C2D80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000029AE68C4C70, 16 bytes long.
 Data: <                > 80 8F 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029AE68C32C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000029AE68C5300, 16 bytes long.
 Data: <                > C8 8E 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029AE68C5260, 16 bytes long.
 Data: <                > A0 8E 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029AE68C5210, 16 bytes long.
 Data: <x               > 78 8E 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029AE68C5170, 16 bytes long.
 Data: <P               > 50 8E 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029AE68C5120, 16 bytes long.
 Data: <(               > 28 8E 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029AE68C5850, 16 bytes long.
 Data: <                > 00 8E 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029AE68C5800, 16 bytes long.
 Data: <                > 00 1B 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029AE68C1B00, 40 bytes long.
 Data: < X              > 00 58 8C E6 9A 02 00 00 F0 1D 03 EA 9A 02 00 00 
{255} normal block at 0x0000029AE68C5530, 16 bytes long.
 Data: <                > E0 8D 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029AE68C50D0, 16 bytes long.
 Data: <                > B8 8D 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029AE68C3200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000029AE68C4DB0, 16 bytes long.
 Data: <                > 90 8D 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000029AE68C8D90, 992 bytes long.
 Data: < M       2      > B0 4D 8C E6 9A 02 00 00 00 32 8C E6 9A 02 00 00 
{87} normal block at 0x0000029AE68C2EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000029AE68C58A0, 16 bytes long.
 Data: <                > D0 1F 8C E6 9A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000029AE68C1FD0, 40 bytes long.
 Data: < X       .      > A0 58 8C E6 9A 02 00 00 A0 2E 8C E6 9A 02 00 00 
{62} normal block at 0x0000029AE68C4C20, 16 bytes long.
 Data: <  7F            > 80 EA 37 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029AE68C4E00, 16 bytes long.
 Data: <@ 7F            > 40 E9 37 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029AE68C59E0, 16 bytes long.
 Data: < W4F            > F8 57 34 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029AE68C5440, 16 bytes long.
 Data: < W4F            > D8 57 34 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029AE68C4B30, 16 bytes long.
 Data: <P 4F            > 50 04 34 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029AE68C4CC0, 16 bytes long.
 Data: <0 4F            > 30 04 34 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029AE68C54E0, 16 bytes long.
 Data: <  4F            > E0 02 34 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029AE68C5940, 16 bytes long.
 Data: <  4F            > 10 04 34 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000029AE68C5030, 16 bytes long.
 Data: <p 4F            > 70 04 34 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000029AE68B6030, 16 bytes long.
 Data: <  2F            > 18 C0 32 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>