Task 38596204
| Name | TYK2_A11_A08_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9288_1 |
| Workunit | 31552187 |
| Created | 24 Mar 2026, 11:12:33 UTC |
| Sent | 24 Mar 2026, 11:12:45 UTC |
| Report deadline | 29 Mar 2026, 11:12:45 UTC |
| Received | 24 Mar 2026, 11:17:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638102 |
| Run time | 2 min 31 sec |
| CPU time | 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,986.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 588.66 MB |
| Peak swap size | 3.69 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:14:19 (15168): wrapper (7.9.26016): starting
12:14:19 (15168): 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
12:14:21 (15168): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:21 (15168): 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
12:15:22 (15168): C:/Windows/system32/cmd.exe exited; CPU time 39.437500
12:15:22 (15168): app exit status: 0x16
12:15:22 (15168): 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: 612853 bytes.
Dumping objects ->
{3835218} normal block at 0x000002454290E1E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x000002454290EBF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x000002454290EF00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835185} normal block at 0x000002454290E5D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x000002454290EE20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835143} normal block at 0x00000245445A3300, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835132} normal block at 0x00000245445B7680, 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) : {3835129} normal block at 0x000002454290F0D0, 8 bytes long.
Data: < ÛBE > 00 00 DB 42 45 02 00 00
{3834528} normal block at 0x00000245445B7520, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000002454290F800, 8 bytes long.
Data: < ç BE > 00 E7 9D 42 45 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000245428FDB00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000245428F9760, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000002454290F710, 16 bytes long.
Data: <ø BE > F8 99 90 42 45 02 00 00 00 00 00 00 00 00 00 00
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Data: <Ð BE > D0 99 90 42 45 02 00 00 00 00 00 00 00 00 00 00
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{286} normal block at 0x000002454290F6C0, 16 bytes long.
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{283} normal block at 0x000002454290FFD0, 16 bytes long.
Data: <0 BE > 30 99 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002454290A6E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000002454290F7B0, 16 bytes long.
Data: <ز BE > D8 B2 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002454290AE90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000002454290F5D0, 16 bytes long.
Data: <°² BE > B0 B2 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002454290F850, 16 bytes long.
Data: < ² BE > 88 B2 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002454290FE40, 16 bytes long.
Data: <`² BE > 60 B2 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002454290F4E0, 16 bytes long.
Data: <8² BE > 38 B2 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002454290F490, 16 bytes long.
Data: < ² BE > 10 B2 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002454290F760, 16 bytes long.
Data: <è± BE > E8 B1 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002454290BA30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000002454290F580, 16 bytes long.
Data: <˱ BE > C0 B1 8F 42 45 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000245428FB1C0, 320 bytes long.
Data: < õ BE 0º BE > 80 F5 90 42 45 02 00 00 30 BA 90 42 45 02 00 00
{269} normal block at 0x000002454290FF80, 16 bytes long.
Data: < BE > 10 99 90 42 45 02 00 00 00 00 00 00 00 00 00 00
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Data: <è BE > E8 98 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002454290B370, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000002454290F9E0, 16 bytes long.
Data: <À BE > C0 98 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002454290B6D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000002454290FDF0, 16 bytes long.
Data: < BE > 08 98 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002454290F8F0, 16 bytes long.
Data: <à— BE > E0 97 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002454290FDA0, 16 bytes long.
Data: <¸— BE > B8 97 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002454290F350, 16 bytes long.
Data: < — BE > 90 97 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002454290FF30, 16 bytes long.
Data: <h— BE > 68 97 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002454290F440, 16 bytes long.
Data: <@— BE > 40 97 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002454290F670, 16 bytes long.
Data: <p¦ BE > 70 A6 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002454290A670, 40 bytes long.
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{255} normal block at 0x000002454290FEE0, 16 bytes long.
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{254} normal block at 0x000002454290FCB0, 16 bytes long.
Data: <ø– BE > F8 96 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002454290B790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000002454290FAD0, 16 bytes long.
Data: <Ж BE > D0 96 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000245429096D0, 992 bytes long.
Data: <Ðú BE · BE > D0 FA 90 42 45 02 00 00 90 B7 90 42 45 02 00 00
{87} normal block at 0x000002454290BB50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000245428FC760, 16 bytes long.
Data: <ˤ BE > C0 A7 90 42 45 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002454290A7C0, 40 bytes long.
Data: <`Ç BE P» BE > 60 C7 8F 42 45 02 00 00 50 BB 90 42 45 02 00 00
{64} normal block at 0x00000245428FBE50, 16 bytes long.
Data: < êF1÷ > 80 EA 46 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000245428FC710, 16 bytes long.
Data: <@éF1÷ > 40 E9 46 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000245428FBA40, 16 bytes long.
Data: <øWC1÷ > F8 57 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000245428FC670, 16 bytes long.
Data: <ØWC1÷ > D8 57 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000245428FB9A0, 16 bytes long.
Data: <P C1÷ > 50 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000245428FC3F0, 16 bytes long.
Data: <0 C1÷ > 30 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000245428FC1C0, 16 bytes long.
Data: <à C1÷ > E0 02 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000245428FC440, 16 bytes long.
Data: < C1÷ > 10 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000245428FC3A0, 16 bytes long.
Data: <p C1÷ > 70 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000245428FBA90, 16 bytes long.
Data: < ÀA1÷ > 18 C0 41 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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