Task 38610646
| Name | TYK2_A15_A13_r0_5-QUICO_ATM_OpenFF_TYK2-3-6-RND1687_0 |
| Workunit | 31563511 |
| Created | 15 Apr 2026, 11:49:41 UTC |
| Sent | 15 Apr 2026, 11:49:50 UTC |
| Report deadline | 20 Apr 2026, 11:49:50 UTC |
| Received | 15 Apr 2026, 19:38:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643393 |
| Run time | 1 hours 46 min 29 sec |
| CPU time | 1 hours 44 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,753.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 651.86 MB |
| Peak swap size | 3.88 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:51:00 (5816): wrapper (7.9.26016): starting
19:51:00 (5816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
19:51:01 (5816): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:51:01 (5816): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
21:36:21 (5816): C:/Windows/system32/cmd.exe exited; CPU time 6299.265625
21:36:21 (5816): app exit status: 0x16
21:36:21 (5816): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 88373513 bytes.
Dumping objects ->
{3835216} normal block at 0x000001C2B5129440, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001C2B5129520, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000001C2B5129B40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835183} normal block at 0x000001C2B5129A60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001C2B5129AD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835141} normal block at 0x000001C2B50CBC00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835130} normal block at 0x000001C2B3495890, 141 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) : {3835127} normal block at 0x000001C2B34675E0, 8 bytes long.
Data: < ç´Â > 00 00 E7 B4 C2 01 00 00
{3834529} normal block at 0x000001C2B3495A30, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001C2B3466F50, 8 bytes long.
Data: <p© µÂ > 70 A9 12 B5 C2 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C2B34709F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C2B3454FC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001C2B34720C0, 16 bytes long.
Data: <Ø-G³Â > D8 2D 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C2B3472070, 16 bytes long.
Data: <°-G³Â > B0 2D 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C2B3469F50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001C2B3472390, 16 bytes long.
Data: < -G³Â > 88 2D 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C2B3471FD0, 16 bytes long.
Data: <`-G³Â > 60 2D 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C2B3472340, 16 bytes long.
Data: <8-G³Â > 38 2D 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C2B3471F80, 16 bytes long.
Data: < -G³Â > 10 2D 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C2B346D900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001C2B3471990, 16 bytes long.
Data: <XOE³Â > 58 4F 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C2B346A130, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001C2B3471940, 16 bytes long.
Data: <0OE³Â > 30 4F 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C2B3471C10, 16 bytes long.
Data: < OE³Â > 08 4F 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C2B34721B0, 16 bytes long.
Data: <àNE³Â > E0 4E 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C2B34725C0, 16 bytes long.
Data: <¸NE³Â > B8 4E 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C2B34722F0, 16 bytes long.
Data: < NE³Â > 90 4E 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C2B3472020, 16 bytes long.
Data: <hNE³Â > 68 4E 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C2B346A2B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001C2B34722A0, 16 bytes long.
Data: <@NE³Â > 40 4E 45 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C2B3454E40, 320 bytes long.
Data: < "G³Â °¢F³Â > A0 22 47 B3 C2 01 00 00 B0 A2 46 B3 C2 01 00 00
{269} normal block at 0x000001C2B3471E90, 16 bytes long.
Data: <ð,G³Â > F0 2C 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C2B3471AD0, 16 bytes long.
Data: <È,G³Â > C8 2C 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C2B346A850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001C2B3471DF0, 16 bytes long.
Data: < ,G³Â > A0 2C 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C2B346A790, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001C2B3471BC0, 16 bytes long.
Data: <è+G³Â > E8 2B 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C2B3471C60, 16 bytes long.
Data: <À+G³Â > C0 2B 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C2B3471F30, 16 bytes long.
Data: < +G³Â > 98 2B 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C2B34724D0, 16 bytes long.
Data: <p+G³Â > 70 2B 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C2B3471DA0, 16 bytes long.
Data: <H+G³Â > 48 2B 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C2B3471B70, 16 bytes long.
Data: < +G³Â > 20 2B 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C2B3472750, 16 bytes long.
Data: <°×F³Â > B0 D7 46 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C2B346D7B0, 40 bytes long.
Data: <P'G³Â ¼ µÂ > 50 27 47 B3 C2 01 00 00 00 BC 0C B5 C2 01 00 00
{255} normal block at 0x000001C2B3472160, 16 bytes long.
Data: < +G³Â > 00 2B 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C2B3471A80, 16 bytes long.
Data: <Ø*G³Â > D8 2A 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C2B3469E30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001C2B3471D50, 16 bytes long.
Data: <°*G³Â > B0 2A 47 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001C2B3472AB0, 992 bytes long.
Data: <P G³Â 0žF³Â > 50 1D 47 B3 C2 01 00 00 30 9E 46 B3 C2 01 00 00
{87} normal block at 0x000001C2B346A730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001C2B34672C0, 16 bytes long.
Data: <`ÖF³Â > 60 D6 46 B3 C2 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001C2B346D660, 40 bytes long.
Data: <ÀrF³Â 0§F³Â > C0 72 46 B3 C2 01 00 00 30 A7 46 B3 C2 01 00 00
{64} normal block at 0x000001C2B3467D60, 16 bytes long.
Data: < êÚ ÷ > 80 EA DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C2B3467590, 16 bytes long.
Data: <@éÚ ÷ > 40 E9 DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C2B3467770, 16 bytes long.
Data: <øW× ÷ > F8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C2B3467450, 16 bytes long.
Data: <ØW× ÷ > D8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C2B3466EB0, 16 bytes long.
Data: <P × ÷ > 50 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C2B3467220, 16 bytes long.
Data: <0 × ÷ > 30 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C2B3467400, 16 bytes long.
Data: <à × ÷ > E0 02 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C2B3467130, 16 bytes long.
Data: < × ÷ > 10 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C2B3467CC0, 16 bytes long.
Data: <p × ÷ > 70 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C2B34670E0, 16 bytes long.
Data: < ÀÕ ÷ > 18 C0 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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