Task 38611045
| Name | TYK2_A04_A14_r0_1-QUICO_ATM_OpenFF_TYK2-4-6-RND3615_1 |
| Workunit | 31563434 |
| Created | 15 Apr 2026, 15:21:42 UTC |
| Sent | 15 Apr 2026, 15:21:58 UTC |
| Report deadline | 20 Apr 2026, 15:21:58 UTC |
| Received | 15 Apr 2026, 18:03:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651945 |
| Run time | 2 hours 1 min 24 sec |
| CPU time | 1 hours 57 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,350.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 646.76 MB |
| Peak swap size | 8.28 GB |
| Peak disk usage | 3.03 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>
11:23:47 (7884): wrapper (7.9.26016): starting
11:23:47 (7884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
11:23:48 (7884): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:48 (7884): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x00000278E9B4D240, 8 bytes long.
Data: < x > 00 00 AE E9 78 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000278EB923820, 1080 bytes long.
Data: <h1 X > 68 31 00 00 CD CD CD CD 58 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000278E9B40B20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:05:24 (19972): wrapper (7.9.26016): starting
13:05:24 (19972): 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) : {1514} normal block at 0x0000020703AF5690, 8 bytes long.
Data: < > 00 00 09 04 07 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020703AF6610, 1080 bytes long.
Data: < > A4 10 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:18:37 (3276): wrapper (7.9.26016): starting
13:18:37 (3276): 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) : {1514} normal block at 0x000001D3D8425690, 8 bytes long.
Data: < > 00 00 82 D8 D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D3D8426890, 1080 bytes long.
Data: < G > 0C 47 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:27:41 (7816): wrapper (7.9.26016): starting
13:27:41 (7816): 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
14:01:01 (7816): C:/Windows/system32/cmd.exe exited; CPU time 1959.781250
14:01:01 (7816): app exit status: 0x16
14:01:01 (7816): 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: 30872224 bytes.
Dumping objects ->
{1602} normal block at 0x0000024B6A034FA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x0000024B6A034DE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x0000024B6A034D70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1569} normal block at 0x0000024B6A0349F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x0000024B6A034EC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1527} normal block at 0x0000024B6A01EE90, 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) : {1514} normal block at 0x0000024B6A035820, 8 bytes long.
Data: < gjK > 00 00 67 6A 4B 02 00 00
{305} normal block at 0x0000024B6A035640, 8 bytes long.
Data: < h jK > 90 68 03 6A 4B 02 00 00
{296} normal block at 0x0000024B6A0219B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000024B6A035B90, 16 bytes long.
Data: < g jK > 98 67 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024B6A0356E0, 16 bytes long.
Data: <pg jK > 70 67 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024B6A0314C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000024B6A0355F0, 16 bytes long.
Data: <Hg jK > 48 67 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024B6A035D70, 16 bytes long.
Data: < g jK > 20 67 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024B6A0357D0, 16 bytes long.
Data: < f jK > F8 66 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024B6A035E60, 16 bytes long.
Data: < f jK > D0 66 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024B6A034980, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000024B6A035550, 16 bytes long.
Data: <h jK > 68 F2 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024B6A030EC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000024B6A036400, 16 bytes long.
Data: <@ jK > 40 F2 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024B6A0362C0, 16 bytes long.
Data: < jK > 18 F2 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024B6A035780, 16 bytes long.
Data: < jK > F0 F1 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024B6A035C80, 16 bytes long.
Data: < jK > C8 F1 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024B6A035960, 16 bytes long.
Data: < jK > A0 F1 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024B6A035730, 16 bytes long.
Data: <x jK > 78 F1 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024B6A030DA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000024B6A036270, 16 bytes long.
Data: <P jK > 50 F1 01 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024B6A01F150, 320 bytes long.
Data: <pb jK jK > 70 62 03 6A 4B 02 00 00 A0 0D 03 6A 4B 02 00 00
{275} normal block at 0x0000024B6A035910, 16 bytes long.
Data: < f jK > B0 66 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024B6A036310, 16 bytes long.
Data: < f jK > 88 66 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024B6A0316A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000024B6A0360E0, 16 bytes long.
Data: <`f jK > 60 66 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024B6A031460, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000024B6A035AF0, 16 bytes long.
Data: < e jK > A8 65 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024B6A036220, 16 bytes long.
Data: < e jK > 80 65 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024B6A0354B0, 16 bytes long.
Data: <Xe jK > 58 65 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024B6A035FA0, 16 bytes long.
Data: <0e jK > 30 65 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024B6A036090, 16 bytes long.
Data: < e jK > 08 65 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024B6A036180, 16 bytes long.
Data: < d jK > E0 64 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024B6A0361D0, 16 bytes long.
Data: < I jK > 10 49 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024B6A034910, 40 bytes long.
Data: < a jK jK > D0 61 03 6A 4B 02 00 00 90 EE 01 6A 4B 02 00 00
{261} normal block at 0x0000024B6A035690, 16 bytes long.
Data: < d jK > C0 64 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024B6A0355A0, 16 bytes long.
Data: < d jK > 98 64 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024B6A030F20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000024B6A035500, 16 bytes long.
Data: <pd jK > 70 64 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024B6A036470, 992 bytes long.
Data: < U jK jK > 00 55 03 6A 4B 02 00 00 20 0F 03 6A 4B 02 00 00
{93} normal block at 0x0000024B6A0310A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000024B6A02D580, 16 bytes long.
Data: <@K jK > 40 4B 03 6A 4B 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000024B6A034B40, 40 bytes long.
Data: < jK jK > 80 D5 02 6A 4B 02 00 00 A0 10 03 6A 4B 02 00 00
{70} normal block at 0x0000024B6A02DD00, 16 bytes long.
Data: < ik > 80 EA 69 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024B6A02D260, 16 bytes long.
Data: <@ ik > 40 E9 69 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024B6A02DEE0, 16 bytes long.
Data: < Wfk > F8 57 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024B6A02DF80, 16 bytes long.
Data: < Wfk > D8 57 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024B6A02DE90, 16 bytes long.
Data: <P fk > 50 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024B6A02D7B0, 16 bytes long.
Data: <0 fk > 30 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024B6A02DDF0, 16 bytes long.
Data: < fk > E0 02 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024B6A02D850, 16 bytes long.
Data: < fk > 10 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024B6A02D350, 16 bytes long.
Data: <p fk > 70 04 66 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024B6A02D210, 16 bytes long.
Data: < dk > 18 C0 64 6B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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