Task 38637363

Name	cdk8_A05_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND7659_1
Workunit	31584321
Created	29 Apr 2026, 15:16:23 UTC
Sent	29 Apr 2026, 15:16:26 UTC
Report deadline	4 May 2026, 15:16:26 UTC
Received	30 Apr 2026, 7:26:14 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	652326
Run time	4 hours 27 min 31 sec
CPU time	4 hours 27 min 31 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	33,172.08 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	908.35 MB
Peak swap size	13.38 GB
Peak disk usage	3.22 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
� ü���� (null)��(��) ������ �� �����ϴ�.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:08:53 (2884): wrapper (7.9.26016): starting
12:08:53 (2884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A23_0.pdb
QB_A05_A23_0.xml
QB_A05_A23.inpcrd
QB_A05_A23_input.yaml
QB_A05_A23.pdb
QB_A05_A23.prmtop
QB_A05_A23_sys.xml
run.bat
run.sh
12:09:07 (2884): Library/usr/bin/tar.exe exited; CPU time 0.671875
12:09:07 (2884): 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
16:25:02 (2884): C:/Windows/system32/cmd.exe exited; CPU time 16050.906250
16:25:02 (2884): app exit status: 0x16
16:25:02 (2884): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 252836173 bytes.
Dumping objects ->
{3835330} normal block at 0x0000024EB7E146C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x0000024EB7E14DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000024EB7E14D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835297} normal block at 0x0000024EB7E14CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000024EB7E14C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835255} normal block at 0x0000024EB9F1A100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000024EB7E7A020, 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) : {3835241} normal block at 0x0000024EB7E0D520, 8 bytes long.
 Data: <  I N   > 00 00 49 B8 4E 02 00 00 
{3834642} normal block at 0x0000024EB7E798D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x0000024EB7E0DED0, 8 bytes long.
 Data: < 9  N   > B0 39 FA B9 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024EB7E010C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024EB7E02350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024EB7E15E10, 16 bytes long.
 Data: < e  N           > B8 65 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024EB7E161D0, 16 bytes long.
 Data: < e  N           > 90 65 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024EB7E10F00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024EB7E15370, 16 bytes long.
 Data: <he  N           > 68 65 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024EB7E15EB0, 16 bytes long.
 Data: <@e  N           > 40 65 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024EB7E15870, 16 bytes long.
 Data: < e  N           > 18 65 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024EB7E157D0, 16 bytes long.
 Data: < d  N           > F0 64 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024EB7E14880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024EB7E16180, 16 bytes long.
 Data: <    N           > B8 B3 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024EB7E11080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024EB7E15820, 16 bytes long.
 Data: <    N           > 90 B3 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024EB7E15D20, 16 bytes long.
 Data: <h   N           > 68 B3 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024EB7E15CD0, 16 bytes long.
 Data: <@   N           > 40 B3 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024EB7E15320, 16 bytes long.
 Data: <    N           > 18 B3 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024EB7E15E60, 16 bytes long.
 Data: <    N           > F0 B2 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024EB7E15500, 16 bytes long.
 Data: <    N           > C8 B2 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024EB7E10B40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024EB7E15D70, 16 bytes long.
 Data: <    N           > A0 B2 DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024EB7DFB2A0, 320 bytes long.
 Data: <p]  N   @   N   > 70 5D E1 B7 4E 02 00 00 40 0B E1 B7 4E 02 00 00 
{276} normal block at 0x0000024EB7E15FF0, 16 bytes long.
 Data: < d  N           > D0 64 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024EB7E155F0, 16 bytes long.
 Data: < d  N           > A8 64 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024EB7E11320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024EB7E15A50, 16 bytes long.
 Data: < d  N           > 80 64 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024EB7E110E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024EB7E15730, 16 bytes long.
 Data: < c  N           > C8 63 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024EB7E15C30, 16 bytes long.
 Data: < c  N           > A0 63 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024EB7E15F00, 16 bytes long.
 Data: <xc  N           > 78 63 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024EB7E155A0, 16 bytes long.
 Data: <Pc  N           > 50 63 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024EB7E152D0, 16 bytes long.
 Data: <(c  N           > 28 63 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024EB7E15550, 16 bytes long.
 Data: < c  N           > 00 63 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024EB7E156E0, 16 bytes long.
 Data: <0G  N           > 30 47 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024EB7E14730, 40 bytes long.
 Data: < V  N       N   > E0 56 E1 B7 4E 02 00 00 00 A1 F1 B9 4E 02 00 00 
{262} normal block at 0x0000024EB7E154B0, 16 bytes long.
 Data: < b  N           > E0 62 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024EB7E15DC0, 16 bytes long.
 Data: < b  N           > B8 62 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024EB7E114A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024EB7E15C80, 16 bytes long.
 Data: < b  N           > 90 62 E1 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024EB7E16290, 992 bytes long.
 Data: < \  N       N   > 80 5C E1 B7 4E 02 00 00 A0 14 E1 B7 4E 02 00 00 
{94} normal block at 0x0000024EB7E10EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024EB7E0DB60, 16 bytes long.
 Data: <    N           > A0 AF DF B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024EB7DFAFA0, 40 bytes long.
 Data: <`   N       N   > 60 DB E0 B7 4E 02 00 00 A0 0E E1 B7 4E 02 00 00 
{69} normal block at 0x0000024EB7E0DB10, 16 bytes long.
 Data: <                > 80 EA 0B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024EB7E0DCF0, 16 bytes long.
 Data: <@               > 40 E9 0B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024EB7E0D200, 16 bytes long.
 Data: < W              > F8 57 08 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024EB7E0DCA0, 16 bytes long.
 Data: < W              > D8 57 08 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024EB7E0D6B0, 16 bytes long.
 Data: <P               > 50 04 08 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024EB7E0DAC0, 16 bytes long.
 Data: <0               > 30 04 08 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024EB7E0D480, 16 bytes long.
 Data: <                > E0 02 08 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024EB7E0D8E0, 16 bytes long.
 Data: <                > 10 04 08 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024EB7E0DC00, 16 bytes long.
 Data: <p               > 70 04 08 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024EB7E0D4D0, 16 bytes long.
 Data: <                > 18 C0 06 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>