Task 38638134

Name	cdk8_A16_A31_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2003_4
Workunit	31577306
Created	30 Apr 2026, 1:32:37 UTC
Sent	30 Apr 2026, 1:32:39 UTC
Report deadline	5 May 2026, 1:32:39 UTC
Received	3 May 2026, 23:00:54 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	573842
Run time	35 min 22 sec
CPU time	33 min 3 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	5,535.17 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	749.97 MB
Peak swap size	3.84 GB
Peak disk usage	2.82 GB
Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
07:25:15 (13492): wrapper (7.9.26016): starting
07:25:15 (13492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
07:25:17 (13492): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:25:17 (13492): 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:\Users\MSC\AppData\Local\B\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:\Users\MSC\AppData\Local\B\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:\Users\MSC\AppData\Local\B\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\Users\MSC\AppData\Local\B\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\Users\MSC\AppData\Local\B\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\Users\MSC\AppData\Local\B\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\Users\MSC\AppData\Local\B\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\MSC\AppData\Local\B\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\MSC\AppData\Local\B\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\MSC\AppData\Local\B\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\MSC\AppData\Local\B\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
07:59:16 (13492): C:/Windows/system32/cmd.exe exited; CPU time 1983.296875
07:59:16 (13492): app exit status: 0x16
07:59:16 (13492): called boinc_finish(195)
0 bytes in 0 Free Blocks.
552 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: 33023385 bytes.
Dumping objects ->
{3835404} normal block at 0x000002ACE9F3CE90, 64 bytes long.
 Data: <PATH=C:\Users\MS> 50 41 54 48 3D 43 3A 5C 55 73 65 72 73 5C 4D 53 
{3835393} normal block at 0x000002ACE9E91630, 48 bytes long.
 Data: <HOME=C:\Users\MS> 48 4F 4D 45 3D 43 3A 5C 55 73 65 72 73 5C 4D 53 
{3835382} normal block at 0x000002ACE9E90F30, 48 bytes long.
 Data: <TMP=C:\Users\MSC> 54 4D 50 3D 43 3A 5C 55 73 65 72 73 5C 4D 53 43 
{3835371} normal block at 0x000002ACE9E90EC0, 48 bytes long.
 Data: <TEMP=C:\Users\MS> 54 45 4D 50 3D 43 3A 5C 55 73 65 72 73 5C 4D 53 
{3835360} normal block at 0x000002ACE9E916A0, 48 bytes long.
 Data: <TMPDIR=C:\Users\> 54 4D 50 44 49 52 3D 43 3A 5C 55 73 65 72 73 5C 
{3835329} normal block at 0x000002ACE9F3C210, 64 bytes long.
 Data: <PATH=C:\Users\MS> 50 41 54 48 3D 43 3A 5C 55 73 65 72 73 5C 4D 53 
{3835318} normal block at 0x000002ACE81976D0, 140 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) : {3835315} normal block at 0x000002ACE81674F0, 8 bytes long.
 Data: <        > 00 00 9F E9 AC 02 00 00 
{3834674} normal block at 0x000002ACE8197EF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x000002ACE8166BE0, 8 bytes long.
 Data: < A      > 00 41 1F E8 AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002ACE8171A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002ACE8156210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002ACE8172DE0, 16 bytes long.
 Data: < A              > B8 41 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002ACE8172A70, 16 bytes long.
 Data: < A              > 90 41 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002ACE816BC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002ACE8172A20, 16 bytes long.
 Data: <hA              > 68 41 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002ACE8172D90, 16 bytes long.
 Data: <@A              > 40 41 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002ACE81731A0, 16 bytes long.
 Data: < A              > 18 41 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002ACE8172CF0, 16 bytes long.
 Data: < @              > F0 40 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002ACE816D7C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002ACE81729D0, 16 bytes long.
 Data: < a              > A8 61 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002ACE816BC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002ACE8172890, 16 bytes long.
 Data: < a              > 80 61 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002ACE8172E80, 16 bytes long.
 Data: <Xa              > 58 61 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002ACE8172CA0, 16 bytes long.
 Data: <0a              > 30 61 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002ACE8172AC0, 16 bytes long.
 Data: < a              > 08 61 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002ACE8173240, 16 bytes long.
 Data: < `              > E0 60 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002ACE81737E0, 16 bytes long.
 Data: < `              > B8 60 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002ACE816C450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002ACE8173790, 16 bytes long.
 Data: < `              > 90 60 15 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002ACE8156090, 320 bytes long.
 Data: < 7      P       > 90 37 17 E8 AC 02 00 00 50 C4 16 E8 AC 02 00 00 
{278} normal block at 0x000002ACE8173740, 16 bytes long.
 Data: < @              > D0 40 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002ACE81735B0, 16 bytes long.
 Data: < @              > A8 40 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002ACE816CAB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002ACE8172B10, 16 bytes long.
 Data: < @              > 80 40 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002ACE816BE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002ACE81736F0, 16 bytes long.
 Data: < ?              > C8 3F 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002ACE8172980, 16 bytes long.
 Data: < ?              > A0 3F 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002ACE8172C50, 16 bytes long.
 Data: <x?              > 78 3F 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002ACE81730B0, 16 bytes long.
 Data: <P?              > 50 3F 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002ACE8173150, 16 bytes long.
 Data: <(?              > 28 3F 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002ACE8172930, 16 bytes long.
 Data: < ?              > 00 3F 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002ACE8172BB0, 16 bytes long.
 Data: <p               > 70 D6 16 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002ACE816D670, 40 bytes long.
 Data: < +              > B0 2B 17 E8 AC 02 00 00 10 C2 F3 E9 AC 02 00 00 
{264} normal block at 0x000002ACE8172B60, 16 bytes long.
 Data: < >              > E0 3E 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002ACE8172ED0, 16 bytes long.
 Data: < >              > B8 3E 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002ACE816BBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002ACE81736A0, 16 bytes long.
 Data: < >              > 90 3E 17 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002ACE8173E90, 992 bytes long.
 Data: < 6              > A0 36 17 E8 AC 02 00 00 B0 BB 16 E8 AC 02 00 00 
{96} normal block at 0x000002ACE816C0F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002ACE8166E60, 16 bytes long.
 Data: <                > E0 D6 16 E8 AC 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002ACE816D6E0, 40 bytes long.
 Data: <`n              > 60 6E 16 E8 AC 02 00 00 F0 C0 16 E8 AC 02 00 00 
{71} normal block at 0x000002ACE81670E0, 16 bytes long.
 Data: <  w             > 80 EA 77 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002ACE8166B90, 16 bytes long.
 Data: <@ w             > 40 E9 77 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002ACE81674A0, 16 bytes long.
 Data: < Wt             > F8 57 74 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002ACE8166B40, 16 bytes long.
 Data: < Wt             > D8 57 74 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002ACE8167A40, 16 bytes long.
 Data: <P t             > 50 04 74 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002ACE81672C0, 16 bytes long.
 Data: <0 t             > 30 04 74 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002ACE8167400, 16 bytes long.
 Data: <  t             > E0 02 74 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002ACE8167900, 16 bytes long.
 Data: <  t             > 10 04 74 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002ACE8167040, 16 bytes long.
 Data: <p t             > 70 04 74 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002ACE8167680, 16 bytes long.
 Data: <  r             > 18 C0 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>