Task 38596114

Name	TYK2_A12_A08_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1464_0
Workunit	31552202
Created	24 Mar 2026, 11:04:03 UTC
Sent	24 Mar 2026, 11:04:10 UTC
Report deadline	29 Mar 2026, 11:04:10 UTC
Received	24 Mar 2026, 11:15:16 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	648959
Run time	4 min 34 sec
CPU time	30 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	1,916.52 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	534.92 MB
Peak swap size	2.03 GB
Peak disk usage	2.78 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���ϵͳ�޷����� (null)��
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:13:02 (11288): wrapper (7.9.26016): starting
19:13:02 (11288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
run.bat
run.sh
19:13:08 (11288): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:13:08 (11288): 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 'D:\BOINC\BOINC\data\slots\2\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 'D:\BOINC\BOINC\data\slots\2\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 "D:\BOINC\BOINC\data\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC\BOINC\data\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC\BOINC\data\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC\BOINC\data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC\BOINC\data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\BOINC\data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\BOINC\data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\BOINC\data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\BOINC\data\slots\2\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
19:14:17 (11288): C:/Windows/system32/cmd.exe exited; CPU time 30.734375
19:14:17 (11288): app exit status: 0x16
19:14:17 (11288): called boinc_finish(195)
0 bytes in 0 Free Blocks.
240 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: 672191 bytes.
Dumping objects ->
{3835503} normal block at 0x00000202D3741250, 48 bytes long.
 Data: <PATH=D:\BOINC\BO> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835492} normal block at 0x00000202D3740CA0, 48 bytes long.
 Data: <HOME=D:\BOINC\BO> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835481} normal block at 0x00000202D3C133E0, 32 bytes long.
 Data: <TMP=D:\BOINC\BOI> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 42 4F 49 
{3835470} normal block at 0x00000202D3740DF0, 48 bytes long.
 Data: <TEMP=D:\BOINC\BO> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835459} normal block at 0x00000202D37407D0, 48 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835428} normal block at 0x00000202D3BC1AF0, 64 bytes long.
 Data: <PATH=D:\BOINC\BO> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 42 4F 
..\api\boinc_api.cpp(309) : {3835414} normal block at 0x00000202D1DC6F00, 8 bytes long.
 Data: <        > 00 00 D1 D1 02 02 00 00 
{3834031} normal block at 0x00000202D1DC6EB0, 8 bytes long.
 Data: <        > 20 1C C2 D3 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000202D1DD2490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202D1DBDD10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000202D1DD3AC0, 16 bytes long.
 Data: <xH              > 78 48 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202D1DD40B0, 16 bytes long.
 Data: <PH              > 50 48 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000202D1DCD940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000202D1DD4010, 16 bytes long.
 Data: <(H              > 28 48 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202D1DD3B10, 16 bytes long.
 Data: < H              > 00 48 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000202D1DD3A20, 16 bytes long.
 Data: < G              > D8 47 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202D1DD37F0, 16 bytes long.
 Data: < G              > B0 47 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202D1DCB9A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000202D1DD3E80, 16 bytes long.
 Data: <                > F8 CA DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202D1DCDBE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000202D1DD3570, 16 bytes long.
 Data: <                > D0 CA DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000202D1DD3520, 16 bytes long.
 Data: <                > A8 CA DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202D1DD3C50, 16 bytes long.
 Data: <                > 80 CA DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000202D1DD3D90, 16 bytes long.
 Data: <X               > 58 CA DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000202D1DD33E0, 16 bytes long.
 Data: <0               > 30 CA DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202D1DD3E30, 16 bytes long.
 Data: <                > 08 CA DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000202D1DCD160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000202D1DD41A0, 16 bytes long.
 Data: <                > E0 C9 DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000202D1DCC9E0, 320 bytes long.
 Data: < A      `       > A0 41 DD D1 02 02 00 00 60 D1 DC D1 02 02 00 00 
{270} normal block at 0x00000202D1DD3F20, 16 bytes long.
 Data: < G              > 90 47 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202D1DD4240, 16 bytes long.
 Data: <hG              > 68 47 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000202D1DCD6A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000202D1DD3C00, 16 bytes long.
 Data: <@G              > 40 47 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202D1DCCE00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000202D1DD3A70, 16 bytes long.
 Data: < F              > 88 46 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202D1DD3D40, 16 bytes long.
 Data: <`F              > 60 46 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202D1DD3CA0, 16 bytes long.
 Data: <8F              > 38 46 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000202D1DD3B60, 16 bytes long.
 Data: < F              > 10 46 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000202D1DD37A0, 16 bytes long.
 Data: < E              > E8 45 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202D1DD3CF0, 16 bytes long.
 Data: < E              > C0 45 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000202D1DD3610, 16 bytes long.
 Data: <                > 00 BE DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000202D1DCBE00, 40 bytes long.
 Data: < 6              > 10 36 DD D1 02 02 00 00 F0 1A BC D3 02 02 00 00 
{256} normal block at 0x00000202D1DD3DE0, 16 bytes long.
 Data: < E              > A0 45 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000202D1DD3BB0, 16 bytes long.
 Data: <xE              > 78 45 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000202D1DCCFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000202D1DD3930, 16 bytes long.
 Data: <PE              > 50 45 DD D1 02 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000202D1DD4550, 992 bytes long.
 Data: <09              > 30 39 DD D1 02 02 00 00 E0 CF DC D1 02 02 00 00 
{88} normal block at 0x00000202D1DCCEC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000202D1DC6D70, 16 bytes long.
 Data: <                > 90 BD DC D1 02 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000202D1DCBD90, 40 bytes long.
 Data: <pm              > 70 6D DC D1 02 02 00 00 C0 CE DC D1 02 02 00 00 
{63} normal block at 0x00000202D1DC7A90, 16 bytes long.
 Data: <  1             > 80 EA 31 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000202D1DC7A40, 16 bytes long.
 Data: <@ 1             > 40 E9 31 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000202D1DC75E0, 16 bytes long.
 Data: < W.             > F8 57 2E AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000202D1DC7450, 16 bytes long.
 Data: < W.             > D8 57 2E AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000202D1DC7860, 16 bytes long.
 Data: <P .             > 50 04 2E AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000202D1DC7630, 16 bytes long.
 Data: <0 .             > 30 04 2E AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000202D1DC6D20, 16 bytes long.
 Data: <  .             > E0 02 2E AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000202D1DC79F0, 16 bytes long.
 Data: <  .             > 10 04 2E AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000202D1DC7270, 16 bytes long.
 Data: <p .             > 70 04 2E AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000202D1DC7590, 16 bytes long.
 Data: <  ,             > 18 C0 2C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>