Task 38596180
| Name | TYK2_A04_A14_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0035_2 |
| Workunit | 31552126 |
| Created | 24 Mar 2026, 11:10:48 UTC |
| Sent | 24 Mar 2026, 11:10:52 UTC |
| Report deadline | 29 Mar 2026, 11:10:52 UTC |
| Received | 24 Mar 2026, 11:16:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647947 |
| Run time | 2 min 43 sec |
| CPU time | 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,496.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 536.40 MB |
| Peak swap size | 3.58 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:14:21 (13492): wrapper (7.9.26016): starting
12:14:21 (13492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
12:14:23 (13492): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:23 (13492): 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 'D:\ProgramData\BOINC\slots\1\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 'D:\ProgramData\BOINC\slots\1\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 "D:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\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
12:15:00 (13492): C:/Windows/system32/cmd.exe exited; CPU time 20.781250
12:15:00 (13492): app exit status: 0x16
12:15:00 (13492): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 569027 bytes.
Dumping objects ->
{3835240} normal block at 0x000002434AC85A40, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000002434AC85EA0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000002434AC85E30, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835207} normal block at 0x000002434AC859D0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x000002434AC85CE0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835165} normal block at 0x000002434C9DAF90, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835152} normal block at 0x000002434AC7DE30, 8 bytes long.
Data: < KC > 00 00 14 4B 43 02 00 00
{3833951} normal block at 0x000002434AC7E8D0, 8 bytes long.
Data: <àP¦LC > E0 50 A6 4C 43 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002434AC71F10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002434AC72FB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000002434AC86E60, 16 bytes long.
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{290} normal block at 0x000002434AC87090, 16 bytes long.
Data: <PvÈJC > 50 76 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002434AC821E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002434AC86CD0, 16 bytes long.
Data: <(vÈJC > 28 76 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002434AC863C0, 16 bytes long.
Data: < vÈJC > 00 76 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002434AC862D0, 16 bytes long.
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{285} normal block at 0x000002434AC86E10, 16 bytes long.
Data: <°uÈJC > B0 75 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002434AC85B20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002434AC870E0, 16 bytes long.
Data: <hXÈJC > 68 58 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002434AC81520, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002434AC86A00, 16 bytes long.
Data: <@XÈJC > 40 58 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002434AC86230, 16 bytes long.
Data: < XÈJC > 18 58 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002434AC867D0, 16 bytes long.
Data: <ðWÈJC > F0 57 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002434AC86EB0, 16 bytes long.
Data: <ÈWÈJC > C8 57 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002434AC86C80, 16 bytes long.
Data: < WÈJC > A0 57 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002434AC86B90, 16 bytes long.
Data: <xWÈJC > 78 57 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002434AC81B20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002434AC86730, 16 bytes long.
Data: <PWÈJC > 50 57 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002434AC85750, 320 bytes long.
Data: <0gÈJC ÈJC > 30 67 C8 4A 43 02 00 00 20 1B C8 4A 43 02 00 00
{271} normal block at 0x000002434AC86B40, 16 bytes long.
Data: < uÈJC > 90 75 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002434AC865F0, 16 bytes long.
Data: <huÈJC > 68 75 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002434AC81AC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002434AC865A0, 16 bytes long.
Data: <@uÈJC > 40 75 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002434AC82180, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002434AC87040, 16 bytes long.
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{265} normal block at 0x000002434AC86870, 16 bytes long.
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{264} normal block at 0x000002434AC86780, 16 bytes long.
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{263} normal block at 0x000002434AC86910, 16 bytes long.
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{262} normal block at 0x000002434AC869B0, 16 bytes long.
Data: <èsÈJC > E8 73 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002434AC866E0, 16 bytes long.
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{259} normal block at 0x000002434AC86550, 16 bytes long.
Data: <``ÈJC > 60 60 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002434AC86060, 40 bytes long.
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{257} normal block at 0x000002434AC86C30, 16 bytes long.
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{256} normal block at 0x000002434AC86AA0, 16 bytes long.
Data: <xsÈJC > 78 73 C8 4A 43 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002434AC819A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002434AC86DC0, 16 bytes long.
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{253} normal block at 0x000002434AC87350, 992 bytes long.
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{89} normal block at 0x000002434AC81880, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002434AC7DDE0, 16 bytes long.
Data: <`ÆÆJC > 60 C6 C6 4A 43 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002434AC6C660, 40 bytes long.
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{66} normal block at 0x000002434AC7E830, 16 bytes long.
Data: < êi=ö > 80 EA 69 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002434AC7EAB0, 16 bytes long.
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{64} normal block at 0x000002434AC7E100, 16 bytes long.
Data: <øWf=ö > F8 57 66 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002434AC7E7E0, 16 bytes long.
Data: <ØWf=ö > D8 57 66 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002434AC7E3D0, 16 bytes long.
Data: <P f=ö > 50 04 66 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002434AC7E420, 16 bytes long.
Data: <0 f=ö > 30 04 66 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002434AC7E2E0, 16 bytes long.
Data: <à f=ö > E0 02 66 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002434AC7E010, 16 bytes long.
Data: < f=ö > 10 04 66 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002434AC7E880, 16 bytes long.
Data: <p f=ö > 70 04 66 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002434AC7E5B0, 16 bytes long.
Data: < Àd=ö > 18 C0 64 3D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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