Task 38596208
| Name | TYK2_A09_A05_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND2614_1 |
| Workunit | 31552173 |
| Created | 24 Mar 2026, 11:13:03 UTC |
| Sent | 24 Mar 2026, 11:13:08 UTC |
| Report deadline | 29 Mar 2026, 11:13:08 UTC |
| Received | 24 Mar 2026, 11:16:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648619 |
| Run time | 1 min 31 sec |
| CPU time | 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,555.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 559.45 MB |
| Peak swap size | 9.70 GB |
| Peak disk usage | 1.52 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>
12:14:07 (2652): wrapper (7.9.26016): starting
12:14:07 (2652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
12:14:09 (2652): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:14:09 (2652): 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
12:14:51 (2652): C:/Windows/system32/cmd.exe exited; CPU time 33.687500
12:14:51 (2652): app exit status: 0x16
12:14:51 (2652): 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: 886787 bytes.
Dumping objects ->
{3835650} normal block at 0x0000022B1FE755F0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835639} normal block at 0x0000022B1FE757B0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835628} normal block at 0x0000022B1DF95410, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835617} normal block at 0x0000022B1DF95250, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835606} normal block at 0x0000022B1DF95170, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835575} normal block at 0x0000022B1FDEADB0, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835564} normal block at 0x0000022B1FDF9A10, 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) : {3835561} normal block at 0x0000022B1DF8B300, 8 bytes long.
Data: < a + > 00 00 61 1E 2B 02 00 00
{3834735} normal block at 0x0000022B1FDF8C10, 195 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 0x0000022B1DF8B5D0, 8 bytes long.
Data: < Ü÷ + > 10 DC F7 1D 2B 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B1DF81000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022B1DF823C0, 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 0x0000022B1DF96300, 16 bytes long.
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{293} normal block at 0x0000022B1DF96760, 16 bytes long.
Data: <Ðoù + > D0 6F F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022B1DF8FBC0, 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 0x0000022B1DF96620, 16 bytes long.
Data: <¨où + > A8 6F F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022B1DF96C60, 16 bytes long.
Data: < où + > 80 6F F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022B1DF96670, 16 bytes long.
Data: <Xoù + > 58 6F F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022B1DF95EF0, 16 bytes long.
Data: <0où + > 30 6F F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022B1DF95100, 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 0x0000022B1DF95E50, 16 bytes long.
Data: <( ø + > 28 03 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022B1DF90160, 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 0x0000022B1DF96350, 16 bytes long.
Data: < ø + > 00 03 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022B1DF961C0, 16 bytes long.
Data: <Ø ø + > D8 02 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022B1DF96120, 16 bytes long.
Data: <° ø + > B0 02 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022B1DF96440, 16 bytes long.
Data: < ø + > 88 02 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022B1DF962B0, 16 bytes long.
Data: <` ø + > 60 02 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022B1DF967B0, 16 bytes long.
Data: <8 ø + > 38 02 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022B1DF90280, 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 0x0000022B1DF96BC0, 16 bytes long.
Data: < ø + > 10 02 F8 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022B1DF80210, 320 bytes long.
Data: <Àkù + ù + > C0 6B F9 1D 2B 02 00 00 80 02 F9 1D 2B 02 00 00
{274} normal block at 0x0000022B1DF964E0, 16 bytes long.
Data: < où + > 10 6F F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022B1DF96800, 16 bytes long.
Data: <ènù + > E8 6E F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022B1DF8F9E0, 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 0x0000022B1DF96B70, 16 bytes long.
Data: <Ànù + > C0 6E F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022B1DF8FE00, 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 0x0000022B1DF963F0, 16 bytes long.
Data: < nù + > 08 6E F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022B1DF96B20, 16 bytes long.
Data: <àmù + > E0 6D F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022B1DF96260, 16 bytes long.
Data: <¸mù + > B8 6D F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022B1DF96C10, 16 bytes long.
Data: < mù + > 90 6D F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022B1DF963A0, 16 bytes long.
Data: <hmù + > 68 6D F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022B1DF96A80, 16 bytes long.
Data: <@mù + > 40 6D F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022B1DF95D10, 16 bytes long.
Data: <ðTù + > F0 54 F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022B1DF954F0, 40 bytes long.
Data: < ]ù + °­Þ + > 10 5D F9 1D 2B 02 00 00 B0 AD DE 1F 2B 02 00 00
{260} normal block at 0x0000022B1DF96170, 16 bytes long.
Data: < mù + > 20 6D F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022B1DF965D0, 16 bytes long.
Data: <ølù + > F8 6C F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022B1DF905E0, 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 0x0000022B1DF969E0, 16 bytes long.
Data: <Ðlù + > D0 6C F9 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022B1DF96CD0, 992 bytes long.
Data: <àiù + à ù + > E0 69 F9 1D 2B 02 00 00 E0 05 F9 1D 2B 02 00 00
{92} normal block at 0x0000022B1DF90400, 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 0x0000022B1DF8B210, 16 bytes long.
Data: <à×÷ + > E0 D7 F7 1D 2B 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000022B1DF7D7E0, 40 bytes long.
Data: < ²ø + ù + > 10 B2 F8 1D 2B 02 00 00 00 04 F9 1D 2B 02 00 00
{69} normal block at 0x0000022B1DF8B120, 16 bytes long.
Data: < ê&´÷ > 80 EA 26 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022B1DF8AEA0, 16 bytes long.
Data: <@é&´÷ > 40 E9 26 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022B1DF8B170, 16 bytes long.
Data: <øW#´÷ > F8 57 23 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022B1DF8B030, 16 bytes long.
Data: <ØW#´÷ > D8 57 23 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022B1DF8B530, 16 bytes long.
Data: <P #´÷ > 50 04 23 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022B1DF8B350, 16 bytes long.
Data: <0 #´÷ > 30 04 23 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022B1DF8B760, 16 bytes long.
Data: <à #´÷ > E0 02 23 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022B1DF8B260, 16 bytes long.
Data: < #´÷ > 10 04 23 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022B1DF8B580, 16 bytes long.
Data: <p #´÷ > 70 04 23 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022B1DF8AA40, 16 bytes long.
Data: < À!´÷ > 18 C0 21 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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