Task 38596164
| Name | TYK2_A04_A02_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND4224_2 |
| Workunit | 31552118 |
| Created | 24 Mar 2026, 11:08:28 UTC |
| Sent | 24 Mar 2026, 11:08:32 UTC |
| Report deadline | 29 Mar 2026, 11:08:32 UTC |
| Received | 24 Mar 2026, 11:11:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643426 |
| Run time | 1 min 17 sec |
| CPU time | 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 43,950.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 586.10 MB |
| Peak swap size | 8.22 GB |
| Peak disk usage | 2.29 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:09:29 (36112): wrapper (7.9.26016): starting
06:09:29 (36112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
06:09:30 (36112): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:09:30 (36112): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
06:09:56 (36112): C:/Windows/system32/cmd.exe exited; CPU time 14.953125
06:09:56 (36112): app exit status: 0x16
06:09:56 (36112): 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: 643563 bytes.
Dumping objects ->
{3835200} normal block at 0x0000027901890890, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x0000027901890D60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x000002797FBB2D40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835167} normal block at 0x000002797FBB2CD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835156} normal block at 0x000002797FBB3280, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835125} normal block at 0x00000279018D9F10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835112} normal block at 0x000002797FBADA20, 8 bytes long.
Data: < y > 00 00 19 00 79 02 00 00
{3833955} normal block at 0x000002797FBADD40, 8 bytes long.
Data: <°ÖŽ y > B0 D6 8E 01 79 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002797FBA5940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002797FBA4D70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002797FBB9C40, 16 bytes long.
Data: <8@» y > 38 40 BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002797FBB9A10, 16 bytes long.
Data: < @» y > 10 40 BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002797FBB47E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002797FBB98D0, 16 bytes long.
Data: <è?» y > E8 3F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002797FBB9880, 16 bytes long.
Data: <À?» y > C0 3F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002797FBB99C0, 16 bytes long.
Data: < ?» y > 98 3F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002797FBB9B00, 16 bytes long.
Data: <p?» y > 70 3F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002797FBB30C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002797FBB9830, 16 bytes long.
Data: <x!º y > 78 21 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002797FBB4F00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002797FBB9C90, 16 bytes long.
Data: <P!º y > 50 21 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002797FBB97E0, 16 bytes long.
Data: <(!º y > 28 21 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002797FBB9BF0, 16 bytes long.
Data: < !º y > 00 21 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002797FBB9650, 16 bytes long.
Data: <Ø º y > D8 20 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002797FBB9290, 16 bytes long.
Data: <° º y > B0 20 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002797FBB9740, 16 bytes long.
Data: < º y > 88 20 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002797FBB4480, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002797FBB8D40, 16 bytes long.
Data: <` º y > 60 20 BA 7F 79 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002797FBA2060, 320 bytes long.
Data: <@ » y D» y > 40 8D BB 7F 79 02 00 00 80 44 BB 7F 79 02 00 00
{273} normal block at 0x000002797FBB9060, 16 bytes long.
Data: <P?» y > 50 3F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002797FBB9150, 16 bytes long.
Data: <(?» y > 28 3F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002797FBB4CC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002797FBB9600, 16 bytes long.
Data: < ?» y > 00 3F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002797FBB4C60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002797FBB9AB0, 16 bytes long.
Data: <H>» y > 48 3E BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002797FBB9330, 16 bytes long.
Data: < >» y > 20 3E BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002797FBB8E30, 16 bytes long.
Data: <ø=» y > F8 3D BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002797FBB9920, 16 bytes long.
Data: <Ð=» y > D0 3D BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002797FBB95B0, 16 bytes long.
Data: <¨=» y > A8 3D BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002797FBB8F70, 16 bytes long.
Data: < =» y > 80 3D BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002797FBB96F0, 16 bytes long.
Data: <à/» y > E0 2F BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002797FBB2FE0, 40 bytes long.
Data: <ð–» y Ÿ y > F0 96 BB 7F 79 02 00 00 10 9F 8D 01 79 02 00 00
{259} normal block at 0x000002797FBB9560, 16 bytes long.
Data: <`=» y > 60 3D BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002797FBB9B50, 16 bytes long.
Data: <8=» y > 38 3D BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002797FBB5020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002797FBB8F20, 16 bytes long.
Data: < =» y > 10 3D BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002797FBB3D10, 992 bytes long.
Data: < » y P» y > 20 8F BB 7F 79 02 00 00 20 50 BB 7F 79 02 00 00
{91} normal block at 0x000002797FBB4FC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002797FBAD9D0, 16 bytes long.
Data: < .» y > 20 2E BB 7F 79 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002797FBB2E20, 40 bytes long.
Data: <ÐÙº y ÀO» y > D0 D9 BA 7F 79 02 00 00 C0 4F BB 7F 79 02 00 00
{68} normal block at 0x000002797FBAE740, 16 bytes long.
Data: < ê K÷ > 80 EA 1C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002797FBAE100, 16 bytes long.
Data: <@é K÷ > 40 E9 1C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002797FBADCF0, 16 bytes long.
Data: <øW K÷ > F8 57 19 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002797FBAE6F0, 16 bytes long.
Data: <ØW K÷ > D8 57 19 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002797FBAE6A0, 16 bytes long.
Data: <P K÷ > 50 04 19 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002797FBADC00, 16 bytes long.
Data: <0 K÷ > 30 04 19 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002797FBAE3D0, 16 bytes long.
Data: <à K÷ > E0 02 19 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002797FBAE650, 16 bytes long.
Data: < K÷ > 10 04 19 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002797FBAE600, 16 bytes long.
Data: <p K÷ > 70 04 19 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002797FBAE510, 16 bytes long.
Data: < À K÷ > 18 C0 17 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra