Task 38596099
| Name | TYK2_A11_A08_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7267_0 |
| Workunit | 31552189 |
| Created | 24 Mar 2026, 11:02:57 UTC |
| Sent | 24 Mar 2026, 11:03:04 UTC |
| Report deadline | 29 Mar 2026, 11:03:04 UTC |
| Received | 24 Mar 2026, 11:17:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637617 |
| Run time | 1 min 23 sec |
| CPU time | 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 50,499.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 606.53 MB |
| Peak swap size | 9.91 GB |
| Peak disk usage | 3.26 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>
12:12:02 (21060): wrapper (7.9.26016): starting
12:12:02 (21060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
12:12:03 (21060): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:12:03 (21060): 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
12:12:35 (21060): C:/Windows/system32/cmd.exe exited; CPU time 24.593750
12:12:35 (21060): app exit status: 0x16
12:12:35 (21060): 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: 740707 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
{3835627} normal block at 0x0000023E90069CE0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835616} normal block at 0x0000023E8E2B4E80, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835605} normal block at 0x0000023E8E2B4A90, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835594} normal block at 0x0000023E8E2B4D30, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835563} normal block at 0x0000023E90053B40, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835552} normal block at 0x0000023E90068EA0, 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) : {3835549} normal block at 0x0000023E8E2AD540, 8 bytes long.
Data: < $Ž> > 00 00 24 8E 3E 02 00 00
{3834728} normal block at 0x0000023E900693A0, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000023E8E2AD630, 8 bytes long.
Data: < 6 > > 10 36 0B 90 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023E8E2A1B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023E8E29ECC0, 80 bytes long.
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{290} normal block at 0x0000023E8E2B0E60, 32 bytes long.
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{288} normal block at 0x0000023E8E2B6150, 16 bytes long.
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{287} normal block at 0x0000023E8E2B5FC0, 16 bytes long.
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{286} normal block at 0x0000023E8E2B5A20, 16 bytes long.
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{285} normal block at 0x0000023E8E2B4B00, 48 bytes long.
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{284} normal block at 0x0000023E8E2B5D90, 16 bytes long.
Data: < *Ž> > 08 02 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023E8E2B1100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000023E8E2B60B0, 16 bytes long.
Data: <à *Ž> > E0 01 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023E8E2B5E80, 16 bytes long.
Data: <¸ *Ž> > B8 01 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023E8E2B5390, 16 bytes long.
Data: < *Ž> > 90 01 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023E8E2B6240, 16 bytes long.
Data: <h *Ž> > 68 01 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023E8E2B61A0, 16 bytes long.
Data: <@ *Ž> > 40 01 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023E8E2B5C00, 16 bytes long.
Data: < *Ž> > 18 01 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023E8E2B0C80, 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 0x0000023E8E2B55C0, 16 bytes long.
Data: <ð *Ž> > F0 00 2A 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023E8E2A00F0, 320 bytes long.
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{272} normal block at 0x0000023E8E2B5B60, 16 bytes long.
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{271} normal block at 0x0000023E8E2B59D0, 16 bytes long.
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{270} normal block at 0x0000023E8E2B0C20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000023E8E2B58E0, 16 bytes long.
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{268} normal block at 0x0000023E8E2B0980, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000023E8E2B5890, 16 bytes long.
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{266} normal block at 0x0000023E8E2B6060, 16 bytes long.
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{265} normal block at 0x0000023E8E2B5840, 16 bytes long.
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{263} normal block at 0x0000023E8E2B57A0, 16 bytes long.
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{262} normal block at 0x0000023E8E2B5BB0, 16 bytes long.
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{260} normal block at 0x0000023E8E2B5750, 16 bytes long.
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{259} normal block at 0x0000023E8E2B4E10, 40 bytes long.
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{258} normal block at 0x0000023E8E2B61F0, 16 bytes long.
Data: < c+Ž> > A0 63 2B 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023E8E2B6010, 16 bytes long.
Data: <xc+Ž> > 78 63 2B 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023E8E2B0DA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000023E8E2B56B0, 16 bytes long.
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{90} normal block at 0x0000023E8E2B1700, 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 0x0000023E8E2ACF00, 16 bytes long.
Data: <0þ)Ž> > 30 FE 29 8E 3E 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000023E8E29FE30, 40 bytes long.
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{67} normal block at 0x0000023E8E2AD5E0, 16 bytes long.
Data: < ê? ö > 80 EA 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023E8E2AD950, 16 bytes long.
Data: <@é? ö > 40 E9 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023E8E2AD220, 16 bytes long.
Data: <øW< ö > F8 57 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023E8E2AD9A0, 16 bytes long.
Data: <ØW< ö > D8 57 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023E8E2AD180, 16 bytes long.
Data: <P < ö > 50 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023E8E2AD4F0, 16 bytes long.
Data: <0 < ö > 30 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023E8E2AD130, 16 bytes long.
Data: <à < ö > E0 02 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023E8E2AD4A0, 16 bytes long.
Data: < < ö > 10 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023E8E2AD310, 16 bytes long.
Data: <p < ö > 70 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023E8E2AD090, 16 bytes long.
Data: < À: ö > 18 C0 3A 88 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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