Task 38596162
| Name | TYK2_A12_A05_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9738_1 |
| Workunit | 31552196 |
| Created | 24 Mar 2026, 11:08:13 UTC |
| Sent | 24 Mar 2026, 11:08:17 UTC |
| Report deadline | 29 Mar 2026, 11:08:17 UTC |
| Received | 24 Mar 2026, 11:30:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639495 |
| Run time | 1 min 29 sec |
| CPU time | 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,519.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 611.30 MB |
| Peak swap size | 9.78 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:28:10 (15080): wrapper (7.9.26016): starting
12:28:10 (15080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
12:28:11 (15080): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:28:11 (15080): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\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
12:28:47 (15080): C:/Windows/system32/cmd.exe exited; CPU time 24.734375
12:28:47 (15080): app exit status: 0x16
12:28:47 (15080): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 602825 bytes.
Dumping objects ->
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Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835636} normal block at 0x0000014ED59CAEC0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835625} normal block at 0x0000014ED3C15010, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835614} normal block at 0x0000014ED3C14C90, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835603} normal block at 0x0000014ED3C14C20, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835572} normal block at 0x0000014ED59B4B80, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835561} normal block at 0x0000014ED59C9AE0, 195 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) : {3835558} normal block at 0x0000014ED3C0D7B0, 8 bytes long.
Data: < ½ÓN > 00 00 BD D3 4E 01 00 00
{3834731} normal block at 0x0000014ED59C85E0, 195 bytes long.
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{3833953} normal block at 0x0000014ED3C0D3F0, 8 bytes long.
Data: < Ù¿ÓN > 90 D9 BF D3 4E 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000014ED3C01AC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000014ED3BFF830, 80 bytes long.
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{288} normal block at 0x0000014ED3C15A60, 16 bytes long.
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{287} normal block at 0x0000014ED3C15EC0, 16 bytes long.
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{286} normal block at 0x0000014ED3C15A10, 16 bytes long.
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{285} normal block at 0x0000014ED3C14D70, 48 bytes long.
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{284} normal block at 0x0000014ED3C16410, 16 bytes long.
Data: < ÀÓN > 08 0F C0 D3 4E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000014ED3C116C0, 32 bytes long.
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{282} normal block at 0x0000014ED3C15970, 16 bytes long.
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{280} normal block at 0x0000014ED3C15CE0, 16 bytes long.
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{279} normal block at 0x0000014ED3C15B00, 16 bytes long.
Data: < ÀÓN > 90 0E C0 D3 4E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000014ED3C16370, 16 bytes long.
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{277} normal block at 0x0000014ED3C15E20, 16 bytes long.
Data: <@ ÀÓN > 40 0E C0 D3 4E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000014ED3C15DD0, 16 bytes long.
Data: < ÀÓN > 18 0E C0 D3 4E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000014ED3C11300, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000014ED3C16460, 16 bytes long.
Data: <ð ÀÓN > F0 0D C0 D3 4E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000014ED3C00DF0, 320 bytes long.
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{272} normal block at 0x0000014ED3C158D0, 16 bytes long.
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{267} normal block at 0x0000014ED3C163C0, 16 bytes long.
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{257} normal block at 0x0000014ED3C16230, 16 bytes long.
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{90} normal block at 0x0000014ED3C117E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000014ED3C0DBC0, 16 bytes long.
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{88} normal block at 0x0000014ED3BFD4F0, 40 bytes long.
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{67} normal block at 0x0000014ED3C0D4E0, 16 bytes long.
Data: < ê Ýö > 80 EA 8D DD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000014ED3C0D710, 16 bytes long.
Data: <@é Ýö > 40 E9 8D DD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000014ED3C0D210, 16 bytes long.
Data: <øWŠÝö > F8 57 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000014ED3C0D3A0, 16 bytes long.
Data: <ØWŠÝö > D8 57 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000014ED3C0DF30, 16 bytes long.
Data: <P ŠÝö > 50 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000014ED3C0D670, 16 bytes long.
Data: <0 ŠÝö > 30 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000014ED3C0D170, 16 bytes long.
Data: <à ŠÝö > E0 02 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000014ED3C0D120, 16 bytes long.
Data: < ŠÝö > 10 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000014ED3C0D350, 16 bytes long.
Data: <p ŠÝö > 70 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000014ED3C0DC60, 16 bytes long.
Data: < À Ýö > 18 C0 88 DD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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