Task 38609402
| Name | JNK1_A10_A16_r0_3-QUICO_ATM_OpenFF_JNK1-2-6-RND8509_0 |
| Workunit | 31562473 |
| Created | 14 Apr 2026, 23:27:28 UTC |
| Sent | 14 Apr 2026, 23:27:38 UTC |
| Report deadline | 19 Apr 2026, 23:27:38 UTC |
| Received | 17 Apr 2026, 2:57:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641842 |
| Run time | 6 hours 24 min 43 sec |
| CPU time | 6 hours 19 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,398.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 686.19 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 3.49 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>
18:43:05 (31708): wrapper (7.9.26016): starting
18:43:05 (31708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A16_0.pdb
QB_A10_A16_0.xml
QB_A10_A16.inpcrd
QB_A10_A16_input.yaml
QB_A10_A16.pdb
QB_A10_A16.prmtop
QB_A10_A16_sys.xml
run.bat
run.sh
18:43:06 (31708): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:43:06 (31708): 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.
17:08:31 (24764): wrapper (7.9.26016): starting
17:08:31 (24764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x0000023E0FA044F0, 8 bytes long.
Data: < > > 00 00 98 0F 3E 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023E0FA057E0, 1080 bytes long.
Data: < > EC 07 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:57:24 (24344): wrapper (7.9.26016): starting
19:57:24 (24344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
21:56:38 (24344): C:/Windows/system32/cmd.exe exited; CPU time 7072.781250
21:56:38 (24344): app exit status: 0x16
21:56:38 (24344): 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: 117337182 bytes.
Dumping objects ->
{1598} normal block at 0x000002A9DD915080, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1587} normal block at 0x000002A9DD914D70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x000002A9DD914C20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1565} normal block at 0x000002A9DD914BB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x000002A9DD914EC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1523} normal block at 0x000002A9DD9000D0, 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) : {1510} normal block at 0x000002A9DD915A80, 8 bytes long.
Data: < > 00 00 8A DD A9 02 00 00
{303} normal block at 0x000002A9DD916020, 8 bytes long.
Data: < D > E0 44 91 DD A9 02 00 00
{294} normal block at 0x000002A9DD902D70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002A9DD915B70, 16 bytes long.
Data: <8f > 38 66 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A9DD915CB0, 16 bytes long.
Data: < f > 10 66 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A9DD911CA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002A9DD9153A0, 16 bytes long.
Data: < e > E8 65 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A9DD915800, 16 bytes long.
Data: < e > C0 65 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A9DD915350, 16 bytes long.
Data: < e > 98 65 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A9DD915C60, 16 bytes long.
Data: <pe > 70 65 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A9DD914FA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002A9DD915620, 16 bytes long.
Data: < > C8 C4 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A9DD911BE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002A9DD9156C0, 16 bytes long.
Data: < > A0 C4 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A9DD916070, 16 bytes long.
Data: <x > 78 C4 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A9DD915940, 16 bytes long.
Data: <P > 50 C4 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A9DD915E90, 16 bytes long.
Data: <( > 28 C4 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A9DD915FD0, 16 bytes long.
Data: < > 00 C4 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A9DD915C10, 16 bytes long.
Data: < > D8 C3 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A9DD912000, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002A9DD915490, 16 bytes long.
Data: < > B0 C3 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A9DD8FC3B0, 320 bytes long.
Data: < T > 90 54 91 DD A9 02 00 00 00 20 91 DD A9 02 00 00
{273} normal block at 0x000002A9DD915850, 16 bytes long.
Data: <Pe > 50 65 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A9DD915DA0, 16 bytes long.
Data: <(e > 28 65 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A9DD911B20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002A9DD9162A0, 16 bytes long.
Data: < e > 00 65 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A9DD9118E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002A9DD916110, 16 bytes long.
Data: <Hd > 48 64 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A9DD9158F0, 16 bytes long.
Data: < d > 20 64 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A9DD916160, 16 bytes long.
Data: < c > F8 63 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A9DD9158A0, 16 bytes long.
Data: < c > D0 63 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A9DD915710, 16 bytes long.
Data: < c > A8 63 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A9DD915440, 16 bytes long.
Data: < c > 80 63 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A9DD916250, 16 bytes long.
Data: < P > F0 50 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A9DD9150F0, 40 bytes long.
Data: <Pb > 50 62 91 DD A9 02 00 00 D0 00 90 DD A9 02 00 00
{259} normal block at 0x000002A9DD9157B0, 16 bytes long.
Data: <`c > 60 63 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A9DD9153F0, 16 bytes long.
Data: <8c > 38 63 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A9DD912180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002A9DD9155D0, 16 bytes long.
Data: < c > 10 63 91 DD A9 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002A9DD916310, 992 bytes long.
Data: < U ! > D0 55 91 DD A9 02 00 00 80 21 91 DD A9 02 00 00
{91} normal block at 0x000002A9DD911FA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002A9DD90EB00, 16 bytes long.
Data: < > 00 D7 8F DD A9 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002A9DD8FD700, 40 bytes long.
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{68} normal block at 0x000002A9DD90E5B0, 16 bytes long.
Data: < 5 > 80 EA 35 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A9DD90E560, 16 bytes long.
Data: <@ 5 > 40 E9 35 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A9DD90DD40, 16 bytes long.
Data: < W2 > F8 57 32 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A9DD90E100, 16 bytes long.
Data: < W2 > D8 57 32 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A9DD90DC00, 16 bytes long.
Data: <P 2 > 50 04 32 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A9DD90E510, 16 bytes long.
Data: <0 2 > 30 04 32 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A9DD90EAB0, 16 bytes long.
Data: < 2 > E0 02 32 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A9DD90DCF0, 16 bytes long.
Data: < 2 > 10 04 32 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A9DD90E4C0, 16 bytes long.
Data: <p 2 > 70 04 32 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A9DD90E6A0, 16 bytes long.
Data: < 0 > 18 C0 30 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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