Task 38623631
| Name | TYK2_A10_A04_r0_1-QUICO_ATM_OpenFF_TYK2-4-6-RND4157_0 |
| Workunit | 31574212 |
| Created | 21 Apr 2026, 18:20:37 UTC |
| Sent | 21 Apr 2026, 18:20:41 UTC |
| Report deadline | 26 Apr 2026, 18:20:41 UTC |
| Received | 22 Apr 2026, 10:45:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644191 |
| Run time | 40 min 20 sec |
| CPU time | 39 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,721.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 569.20 MB |
| Peak swap size | 3.59 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:04:30 (2644): wrapper (7.9.26016): starting
12:04:30 (2644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
12:04:31 (2644): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:04:31 (2644): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
12:43:55 (2644): C:/Windows/system32/cmd.exe exited; CPU time 2341.875000
12:43:55 (2644): app exit status: 0x16
12:43:55 (2644): 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: 32315869 bytes.
Dumping objects ->
{3835298} normal block at 0x000001F0FA965370, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001F0FA9653E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001F0FA9658B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001F0FA965300, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001F0FA9656F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001F0FC578DF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001F0FC5D4C70, 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) : {3835209} normal block at 0x000001F0FA95D5D0, 8 bytes long.
Data: < ’úð > 00 00 92 FA F0 01 00 00
{3834587} normal block at 0x000001F0FA9650A0, 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 0x000001F0FA95DE90, 8 bytes long.
Data: < Û”úð > 20 DB 94 FA F0 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F0FA951050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F0FA9526C0, 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 0x000001F0FA966330, 16 bytes long.
Data: < q–úð > 18 71 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F0FA9660B0, 16 bytes long.
Data: <ðp–úð > F0 70 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F0FA9601D0, 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 0x000001F0FA965F70, 16 bytes long.
Data: <Èp–úð > C8 70 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F0FA9664C0, 16 bytes long.
Data: < p–úð > A0 70 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F0FA965F20, 16 bytes long.
Data: <xp–úð > 78 70 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F0FA966AB0, 16 bytes long.
Data: <Pp–úð > 50 70 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F0FA965450, 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 0x000001F0FA966970, 16 bytes long.
Data: <x-•úð > 78 2D 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F0FA960410, 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 0x000001F0FA965E80, 16 bytes long.
Data: <P-•úð > 50 2D 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F0FA965E30, 16 bytes long.
Data: <(-•úð > 28 2D 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F0FA966D80, 16 bytes long.
Data: < -•úð > 00 2D 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F0FA966010, 16 bytes long.
Data: <Ø,•úð > D8 2C 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F0FA966920, 16 bytes long.
Data: <°,•úð > B0 2C 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F0FA966420, 16 bytes long.
Data: < ,•úð > 88 2C 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F0FA9602F0, 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 0x000001F0FA966B50, 16 bytes long.
Data: <`,•úð > 60 2C 95 FA F0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F0FA952C60, 320 bytes long.
Data: <Pk–úð ð –úð > 50 6B 96 FA F0 01 00 00 F0 02 96 FA F0 01 00 00
{275} normal block at 0x000001F0FA966D30, 16 bytes long.
Data: <0p–úð > 30 70 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F0FA965ED0, 16 bytes long.
Data: < p–úð > 08 70 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F0FA960770, 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 0x000001F0FA965FC0, 16 bytes long.
Data: <ào–úð > E0 6F 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F0FA95F870, 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 0x000001F0FA966150, 16 bytes long.
Data: <(o–úð > 28 6F 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F0FA966C90, 16 bytes long.
Data: < o–úð > 00 6F 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F0FA9665B0, 16 bytes long.
Data: <Øn–úð > D8 6E 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F0FA966470, 16 bytes long.
Data: <°n–úð > B0 6E 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F0FA966740, 16 bytes long.
Data: < n–úð > 88 6E 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F0FA966BA0, 16 bytes long.
Data: <`n–úð > 60 6E 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F0FA9669C0, 16 bytes long.
Data: <@X–úð > 40 58 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F0FA965840, 40 bytes long.
Data: <Ài–úð ð Wüð > C0 69 96 FA F0 01 00 00 F0 8D 57 FC F0 01 00 00
{261} normal block at 0x000001F0FA966060, 16 bytes long.
Data: <@n–úð > 40 6E 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F0FA966C40, 16 bytes long.
Data: < n–úð > 18 6E 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F0FA9604D0, 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 0x000001F0FA9661A0, 16 bytes long.
Data: <ðm–úð > F0 6D 96 FA F0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F0FA966DF0, 992 bytes long.
Data: < a–úð Ð –úð > A0 61 96 FA F0 01 00 00 D0 04 96 FA F0 01 00 00
{93} normal block at 0x000001F0FA95F990, 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 0x000001F0FA95D760, 16 bytes long.
Data: < è”úð > A0 E8 94 FA F0 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F0FA94E8A0, 40 bytes long.
Data: <`וúð ù•úð > 60 D7 95 FA F0 01 00 00 90 F9 95 FA F0 01 00 00
{70} normal block at 0x000001F0FA95DCB0, 16 bytes long.
Data: < ê©·÷ > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F0FA95D6C0, 16 bytes long.
Data: <@é©·÷ > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F0FA95DA80, 16 bytes long.
Data: <øW¦·÷ > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F0FA95DDF0, 16 bytes long.
Data: <ØW¦·÷ > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F0FA95D710, 16 bytes long.
Data: <P ¦·÷ > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F0FA95D850, 16 bytes long.
Data: <0 ¦·÷ > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F0FA95DC60, 16 bytes long.
Data: <à ¦·÷ > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F0FA95DA30, 16 bytes long.
Data: < ¦·÷ > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F0FA95E3E0, 16 bytes long.
Data: <p ¦·÷ > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F0FA95D670, 16 bytes long.
Data: < À¤·÷ > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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