Task 38596071
| Name | TYK2_A08_A13_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1162_0 |
| Workunit | 31552165 |
| Created | 24 Mar 2026, 11:01:27 UTC |
| Sent | 24 Mar 2026, 11:01:34 UTC |
| Report deadline | 29 Mar 2026, 11:01:34 UTC |
| Received | 24 Mar 2026, 11:14:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 577959 |
| Run time | 2 min 38 sec |
| CPU time | 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,958.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 558.56 MB |
| Peak swap size | 6.72 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:10:36 (4848): wrapper (7.9.26016): starting
07:10:36 (4848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
07:10:38 (4848): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:10:38 (4848): 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
07:11:50 (4848): C:/Windows/system32/cmd.exe exited; CPU time 57.375000
07:11:50 (4848): app exit status: 0x16
07:11:50 (4848): 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: 890573 bytes.
Dumping objects ->
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{3835212} normal block at 0x00000287FBDE0F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x00000287FBDE1560, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835190} normal block at 0x00000287FBDE15D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835179} normal block at 0x00000287FBDE0920, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835148} normal block at 0x00000287FBEBC0C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835137} normal block at 0x00000287FBF1D560, 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) : {3835134} normal block at 0x00000287FA466580, 8 bytes long.
Data: < Dú‡ > 00 00 44 FA 87 02 00 00
{3834530} normal block at 0x00000287FBF1D1F0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: <`qåû‡ > 60 71 E5 FB 87 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000287FA470220, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000287FA455D20, 80 bytes long.
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Data: < 7Gú‡ > 00 37 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
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{284} normal block at 0x00000287FA471C60, 16 bytes long.
Data: <`6Gú‡ > 60 36 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000287FA46B710, 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 0x00000287FA4713F0, 16 bytes long.
Data: <¸\Eú‡ > B8 5C 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000287FA46D220, 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 0x00000287FA471850, 16 bytes long.
Data: < \Eú‡ > 90 5C 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000287FA471DF0, 16 bytes long.
Data: <h\Eú‡ > 68 5C 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000287FA471760, 16 bytes long.
Data: <@\Eú‡ > 40 5C 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000287FA471300, 16 bytes long.
Data: < \Eú‡ > 18 5C 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000287FA471620, 16 bytes long.
Data: <ð[Eú‡ > F0 5B 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000287FA471DA0, 16 bytes long.
Data: <È[Eú‡ > C8 5B 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000287FA46CEC0, 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 0x00000287FA471210, 16 bytes long.
Data: < [Eú‡ > A0 5B 45 FA 87 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000287FA455BA0, 320 bytes long.
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Data: < 6Gú‡ > 18 36 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000287FA46D1C0, 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 0x00000287FA471030, 16 bytes long.
Data: <ð5Gú‡ > F0 35 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000287FA46CE00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{263} normal block at 0x00000287FA4713A0, 16 bytes long.
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Data: <À4Gú‡ > C0 34 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000287FA471D00, 16 bytes long.
Data: < 4Gú‡ > 98 34 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000287FA4715D0, 16 bytes long.
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{257} normal block at 0x00000287FA46B550, 40 bytes long.
Data: <p Gú‡ ÀÀëû‡ > 70 16 47 FA 87 02 00 00 C0 C0 EB FB 87 02 00 00
{256} normal block at 0x00000287FA471D50, 16 bytes long.
Data: <P4Gú‡ > 50 34 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000287FA471A80, 16 bytes long.
Data: <(4Gú‡ > 28 34 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000287FA46D0A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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Data: < 4Gú‡ > 00 34 47 FA 87 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000287FA473400, 992 bytes long.
Data: < Gú‡  ÐFú‡ > 80 15 47 FA 87 02 00 00 A0 D0 46 FA 87 02 00 00
{88} normal block at 0x00000287FA46CC80, 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 0x00000287FA466800, 16 bytes long.
Data: < ³Fú‡ > 20 B3 46 FA 87 02 00 00 00 00 00 00 00 00 00 00
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{65} normal block at 0x00000287FA467340, 16 bytes long.
Data: < ê„­÷ > 80 EA 84 AD F7 7F 00 00 00 00 00 00 00 00 00 00
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{63} normal block at 0x00000287FA466490, 16 bytes long.
Data: <øW ­÷ > F8 57 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000287FA466710, 16 bytes long.
Data: <ØW ­÷ > D8 57 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000287FA466F80, 16 bytes long.
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{60} normal block at 0x00000287FA4672F0, 16 bytes long.
Data: <0 ­÷ > 30 04 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000287FA4672A0, 16 bytes long.
Data: <à ­÷ > E0 02 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000287FA467200, 16 bytes long.
Data: < ­÷ > 10 04 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000287FA466CB0, 16 bytes long.
Data: <p ­÷ > 70 04 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000287FA4671B0, 16 bytes long.
Data: < À ­÷ > 18 C0 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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