Task 38596145
| Name | TYK2_A04_A14_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0035_1 |
| Workunit | 31552126 |
| Created | 24 Mar 2026, 11:07:03 UTC |
| Sent | 24 Mar 2026, 11:07:09 UTC |
| Report deadline | 29 Mar 2026, 11:07:09 UTC |
| Received | 24 Mar 2026, 11:10:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644191 |
| Run time | 1 min 37 sec |
| CPU time | 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,721.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 539.67 MB |
| Peak swap size | 3.52 GB |
| Peak disk usage | 2.63 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:08:16 (25396): wrapper (7.9.26016): starting
12:08:16 (25396): 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
12:08:17 (25396): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:17 (25396): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
12:08:51 (25396): C:/Windows/system32/cmd.exe exited; CPU time 23.921875
12:08:51 (25396): app exit status: 0x16
12:08:51 (25396): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 584459 bytes.
Dumping objects ->
{3835297} normal block at 0x000002B231015760, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x000002B2310154C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x000002B231015450, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835264} normal block at 0x000002B231015610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000002B231015370, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835222} normal block at 0x000002B232C9B060, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000002B2310015B0, 235 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) : {3835208} normal block at 0x000002B23100DC30, 8 bytes long.
Data: < >1² > 00 00 3E 31 B2 02 00 00
{3834587} normal block at 0x000002B232BAEEB0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002B23100DCD0, 8 bytes long.
Data: < Ûÿ0² > 20 DB FF 30 B2 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B231002330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B230FFFB60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002B231015EA0, 16 bytes long.
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{294} normal block at 0x000002B231016490, 16 bytes long.
Data: <0o 1² > 30 6F 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B2310105B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002B231016440, 16 bytes long.
Data: < o 1² > 08 6F 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B231015E50, 16 bytes long.
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{290} normal block at 0x000002B231016620, 16 bytes long.
Data: <¸n 1² > B8 6E 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B231016A30, 16 bytes long.
Data: < n 1² > 90 6E 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B231015530, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002B231016300, 16 bytes long.
Data: < 1² > 08 06 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B231010490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002B231016170, 16 bytes long.
Data: <à 1² > E0 05 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B231016670, 16 bytes long.
Data: <¸ 1² > B8 05 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B231016530, 16 bytes long.
Data: < 1² > 90 05 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B2310167B0, 16 bytes long.
Data: <h 1² > 68 05 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B231015D60, 16 bytes long.
Data: <@ 1² > 40 05 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B231016210, 16 bytes long.
Data: < 1² > 18 05 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B23100FA10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002B231015EF0, 16 bytes long.
Data: <ð 1² > F0 04 00 31 B2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B2310004F0, 320 bytes long.
Data: <ð^ 1² ú 1² > F0 5E 01 31 B2 02 00 00 10 FA 00 31 B2 02 00 00
{275} normal block at 0x000002B2310168F0, 16 bytes long.
Data: <pn 1² > 70 6E 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B2310162B0, 16 bytes long.
Data: <Hn 1² > 48 6E 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B23100FD10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002B231016B70, 16 bytes long.
Data: < n 1² > 20 6E 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B23100FCB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002B2310163F0, 16 bytes long.
Data: <hm 1² > 68 6D 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B231016710, 16 bytes long.
Data: <@m 1² > 40 6D 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B231015E00, 16 bytes long.
Data: < m 1² > 18 6D 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B231016760, 16 bytes long.
Data: <ðl 1² > F0 6C 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B231016120, 16 bytes long.
Data: <Èl 1² > C8 6C 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B231015D10, 16 bytes long.
Data: < l 1² > A0 6C 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B231016990, 16 bytes long.
Data: <àS 1² > E0 53 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B2310153E0, 40 bytes long.
Data: < i 1² `°É2² > 90 69 01 31 B2 02 00 00 60 B0 C9 32 B2 02 00 00
{261} normal block at 0x000002B231016580, 16 bytes long.
Data: < l 1² > 80 6C 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B2310161C0, 16 bytes long.
Data: <Xl 1² > 58 6C 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B23100FB90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002B231016260, 16 bytes long.
Data: <0l 1² > 30 6C 01 31 B2 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B231016C30, 992 bytes long.
Data: <`b 1² û 1² > 60 62 01 31 B2 02 00 00 90 FB 00 31 B2 02 00 00
{93} normal block at 0x000002B231010310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002B23100DDC0, 16 bytes long.
Data: < òÿ0² > 90 F2 FF 30 B2 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002B230FFF290, 40 bytes long.
Data: <ÀÝ 1² 1² > C0 DD 00 31 B2 02 00 00 10 03 01 31 B2 02 00 00
{70} normal block at 0x000002B23100E310, 16 bytes long.
Data: < êæ£ö > 80 EA E6 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B23100E180, 16 bytes long.
Data: <@éæ£ö > 40 E9 E6 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B23100D690, 16 bytes long.
Data: <øWã£ö > F8 57 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B23100D960, 16 bytes long.
Data: <ØWã£ö > D8 57 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B23100D4B0, 16 bytes long.
Data: <P ã£ö > 50 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B23100DE60, 16 bytes long.
Data: <0 ã£ö > 30 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B23100E090, 16 bytes long.
Data: <à ã£ö > E0 02 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B23100D5A0, 16 bytes long.
Data: < ã£ö > 10 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B23100DC80, 16 bytes long.
Data: <p ã£ö > 70 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B23100E0E0, 16 bytes long.
Data: < Àá£ö > 18 C0 E1 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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