Task 38596184
| Name | TYK2_A15_A01_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND8164_1 |
| Workunit | 31552208 |
| Created | 24 Mar 2026, 11:11:03 UTC |
| Sent | 24 Mar 2026, 11:11:09 UTC |
| Report deadline | 29 Mar 2026, 11:11:09 UTC |
| Received | 24 Mar 2026, 11:19:44 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 | 19 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 | 633.71 MB |
| Peak swap size | 3.69 GB |
| Peak disk usage | 1.44 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>
12:17:38 (14540): wrapper (7.9.26016): starting
12:17:38 (14540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
12:17:39 (14540): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:17:39 (14540): 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
12:18:17 (14540): C:/Windows/system32/cmd.exe exited; CPU time 19.812500
12:18:17 (14540): app exit status: 0x16
12:18:17 (14540): 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: 574953 bytes.
Dumping objects ->
{3835240} normal block at 0x000002125B0D4930, 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 0x000002125B0D4A80, 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 0x000002125B0D4A10, 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 0x000002125B0D4700, 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 0x000002125B0D4690, 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 0x000002125CD76AC0, 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 0x000002125B0CD090, 8 bytes long.
Data: < Q[ > 00 00 51 5B 12 02 00 00
{3833951} normal block at 0x000002125B0CD900, 8 bytes long.
Data: <ðÖ [ > F0 D6 0B 5B 12 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002125B0C1820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002125B0BF2C0, 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 0x000002125B0D5640, 16 bytes long.
Data: < e [ > 18 65 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002125B0D5550, 16 bytes long.
Data: <ðd [ > F0 64 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002125B0D10C0, 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 0x000002125B0D56E0, 16 bytes long.
Data: <Èd [ > C8 64 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002125B0D5870, 16 bytes long.
Data: < d [ > A0 64 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002125B0D60E0, 16 bytes long.
Data: <xd [ > 78 64 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002125B0D5460, 16 bytes long.
Data: <Pd [ > 50 64 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002125B0D4C40, 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 0x000002125B0D52D0, 16 bytes long.
Data: <h [ > 68 14 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002125B0D0760, 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 0x000002125B0D6090, 16 bytes long.
Data: <@ [ > 40 14 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002125B0D5780, 16 bytes long.
Data: < [ > 18 14 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002125B0D5280, 16 bytes long.
Data: <ð [ > F0 13 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002125B0D5820, 16 bytes long.
Data: <È [ > C8 13 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002125B0D6040, 16 bytes long.
Data: <  [ > A0 13 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002125B0D5AA0, 16 bytes long.
Data: <x [ > 78 13 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002125B0D0A00, 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 0x000002125B0D53C0, 16 bytes long.
Data: <P [ > 50 13 0C 5B 12 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002125B0C1350, 320 bytes long.
Data: <ÀS [ [ > C0 53 0D 5B 12 02 00 00 00 0A 0D 5B 12 02 00 00
{271} normal block at 0x000002125B0D5CD0, 16 bytes long.
Data: <0d [ > 30 64 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002125B0D5230, 16 bytes long.
Data: < d [ > 08 64 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002125B0D0700, 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 0x000002125B0D5A00, 16 bytes long.
Data: <àc [ > E0 63 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002125B0D0A60, 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 0x000002125B0D59B0, 16 bytes long.
Data: <(c [ > 28 63 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002125B0D5E60, 16 bytes long.
Data: < c [ > 00 63 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002125B0D5FA0, 16 bytes long.
Data: <Øb [ > D8 62 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002125B0D5C80, 16 bytes long.
Data: <°b [ > B0 62 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002125B0D5410, 16 bytes long.
Data: < b [ > 88 62 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002125B0D5D70, 16 bytes long.
Data: <`b [ > 60 62 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002125B0D6180, 16 bytes long.
Data: < M [ > 20 4D 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002125B0D4D20, 40 bytes long.
Data: < a [ Àj×\ > 80 61 0D 5B 12 02 00 00 C0 6A D7 5C 12 02 00 00
{257} normal block at 0x000002125B0D5320, 16 bytes long.
Data: <@b [ > 40 62 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002125B0D5500, 16 bytes long.
Data: < b [ > 18 62 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002125B0D0AC0, 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 0x000002125B0D5A50, 16 bytes long.
Data: <ða [ > F0 61 0D 5B 12 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002125B0D61F0, 992 bytes long.
Data: <PZ [ À [ > 50 5A 0D 5B 12 02 00 00 C0 0A 0D 5B 12 02 00 00
{89} normal block at 0x000002125B0D1240, 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 0x000002125B0CD270, 16 bytes long.
Data: < Ü [ > 20 DC 0B 5B 12 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002125B0BDC20, 40 bytes long.
Data: <pÒ [ @ [ > 70 D2 0C 5B 12 02 00 00 40 12 0D 5B 12 02 00 00
{66} normal block at 0x000002125B0CD6D0, 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 0x000002125B0CDB80, 16 bytes long.
Data: <@éi=ö > 40 E9 69 3D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002125B0CD180, 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 0x000002125B0CD7C0, 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 0x000002125B0CCF50, 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 0x000002125B0CD4F0, 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 0x000002125B0CD630, 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 0x000002125B0CD680, 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 0x000002125B0CDC70, 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 0x000002125B0CD5E0, 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>
]]>
©2026 Universitat Pompeu Fabra