Task 38596190
| Name | TYK2_A08_A09_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND5277_1 |
| Workunit | 31552160 |
| Created | 24 Mar 2026, 11:11:38 UTC |
| Sent | 24 Mar 2026, 11:11:43 UTC |
| Report deadline | 29 Mar 2026, 11:11:43 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 | 198644 |
| Run time | 1 min 46 sec |
| CPU time | 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,610.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 592.19 MB |
| Peak swap size | 12.87 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:12:51 (3840): wrapper (7.9.26016): starting
04:12:51 (3840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
04:12:52 (3840): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:12:52 (3840): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\Boinc\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\Boinc\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\Boinc\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\Boinc\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\Boinc\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\Boinc\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\Boinc\slots\1\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
04:13:38 (3840): C:/Windows/system32/cmd.exe exited; CPU time 30.609375
04:13:38 (3840): app exit status: 0x16
04:13:38 (3840): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 498277 bytes.
Dumping objects ->
{3835314} normal block at 0x0000027C10FCDE50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x0000027C10FCE4E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835292} normal block at 0x0000027C10EF7570, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835281} normal block at 0x0000027C10EF75E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x0000027C10EF7500, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835239} normal block at 0x0000027C12D394A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x0000027C12D534F0, 102 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) : {3835225} normal block at 0x0000027C10EED9D0, 8 bytes long.
Data: < < | > 00 00 3C 11 7C 02 00 00
{3834574} normal block at 0x0000027C12D53020, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000027C10EEE010, 8 bytes long.
Data: < æÄ | > 00 E6 C4 12 7C 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027C10EE61B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027C10EE4830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000027C10EFA6A0, 16 bytes long.
Data: < ²ï | > 08 B2 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027C10EFA650, 16 bytes long.
Data: <à±ï | > E0 B1 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027C10EF4710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000027C10EFA600, 16 bytes long.
Data: <¸±ï | > B8 B1 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027C10EFA8D0, 16 bytes long.
Data: < ±ï | > 90 B1 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027C10EFA470, 16 bytes long.
Data: <h±ï | > 68 B1 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027C10EFA3D0, 16 bytes long.
Data: <@±ï | > 40 B1 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027C10EF76C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000027C10EFA510, 16 bytes long.
Data: < çí | > 88 E7 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027C10EF4B90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000027C10EFA4C0, 16 bytes long.
Data: <`çí | > 60 E7 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027C10EFA5B0, 16 bytes long.
Data: <8çí | > 38 E7 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027C10EFA880, 16 bytes long.
Data: < çí | > 10 E7 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027C10EFA290, 16 bytes long.
Data: <èæí | > E8 E6 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027C10EFA150, 16 bytes long.
Data: <Àæí | > C0 E6 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027C10EFA100, 16 bytes long.
Data: < æí | > 98 E6 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027C10EF4830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000027C10EFAB50, 16 bytes long.
Data: <pæí | > 70 E6 ED 10 7C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027C10EDE670, 320 bytes long.
Data: <P«ï | 0Hï | > 50 AB EF 10 7C 02 00 00 30 48 EF 10 7C 02 00 00
{274} normal block at 0x0000027C10EFA240, 16 bytes long.
Data: < ±ï | > 20 B1 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027C10EFA2E0, 16 bytes long.
Data: <ø°ï | > F8 B0 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027C10EF5010, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000027C10EFA420, 16 bytes long.
Data: <аï | > D0 B0 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027C10EF4590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000027C10EF9FC0, 16 bytes long.
Data: < °ï | > 18 B0 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027C10EF9F70, 16 bytes long.
Data: <ð¯ï | > F0 AF EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027C10EFA380, 16 bytes long.
Data: <ȯï | > C8 AF EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027C10EFA1F0, 16 bytes long.
Data: < ¯ï | > A0 AF EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027C10EFADD0, 16 bytes long.
Data: <x¯ï | > 78 AF EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027C10EFA920, 16 bytes long.
Data: <P¯ï | > 50 AF EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027C10EFAA10, 16 bytes long.
Data: <Pvï | > 50 76 EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027C10EF7650, 40 bytes long.
Data: < ªï |  ”Ó | > 10 AA EF 10 7C 02 00 00 A0 94 D3 12 7C 02 00 00
{260} normal block at 0x0000027C10EF9F20, 16 bytes long.
Data: <0¯ï | > 30 AF EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027C10EFAA60, 16 bytes long.
Data: < ¯ï | > 08 AF EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027C10EF4650, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000027C10EFA790, 16 bytes long.
Data: <à®ï | > E0 AE EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000027C10EFAEE0, 992 bytes long.
Data: < §ï | PFï | > 90 A7 EF 10 7C 02 00 00 50 46 EF 10 7C 02 00 00
{92} normal block at 0x0000027C10EF4A10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000027C10EED390, 16 bytes long.
Data: <°zï | > B0 7A EF 10 7C 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000027C10EF7AB0, 40 bytes long.
Data: < Óî | Jï | > 90 D3 EE 10 7C 02 00 00 10 4A EF 10 7C 02 00 00
{69} normal block at 0x0000027C10EEDFC0, 16 bytes long.
Data: < ê-áö > 80 EA 2D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027C10EED890, 16 bytes long.
Data: <@é-áö > 40 E9 2D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027C10EED840, 16 bytes long.
Data: <øW*áö > F8 57 2A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027C10EEE240, 16 bytes long.
Data: <ØW*áö > D8 57 2A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027C10EED7F0, 16 bytes long.
Data: <P *áö > 50 04 2A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027C10EEDD90, 16 bytes long.
Data: <0 *áö > 30 04 2A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027C10EEE1F0, 16 bytes long.
Data: <à *áö > E0 02 2A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027C10EED700, 16 bytes long.
Data: < *áö > 10 04 2A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027C10EEE150, 16 bytes long.
Data: <p *áö > 70 04 2A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000027C10EED6B0, 16 bytes long.
Data: < À(áö > 18 C0 28 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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