Task 38596143
| Name | TYK2_A04_A14_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6670_2 |
| Workunit | 31552127 |
| Created | 24 Mar 2026, 11:06:53 UTC |
| Sent | 24 Mar 2026, 11:06:59 UTC |
| Report deadline | 29 Mar 2026, 11:06:59 UTC |
| Received | 24 Mar 2026, 11:09:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648022 |
| Run time | 1 min 5 sec |
| CPU time | 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 18,993.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 639.83 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 1.52 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>
13:07:45 (46136): wrapper (7.9.26016): starting
13:07:45 (46136): 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
13:07:46 (46136): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:07:46 (46136): 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
13:08:11 (46136): C:/Windows/system32/cmd.exe exited; CPU time 14.515625
13:08:11 (46136): app exit status: 0x16
13:08:11 (46136): 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: 736957 bytes.
Dumping objects ->
{3835486} normal block at 0x00000127DD5FA4B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835475} normal block at 0x00000127DD5D4560, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835464} normal block at 0x00000127DD5D4410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835453} normal block at 0x00000127DD5D4330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835442} normal block at 0x00000127DD5D4640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835411} normal block at 0x00000127DF3963A0, 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) : {3835398} normal block at 0x00000127DD5CD430, 8 bytes long.
Data: < ZÝ' > 00 00 5A DD 27 01 00 00
{3833959} normal block at 0x00000127DD5CD700, 8 bytes long.
Data: <p*?ß' > 70 2A 3F DF 27 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000127DD5C0AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000127DD5C2560, 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 0x00000127DD5D5700, 16 bytes long.
Data: < []Ý' > 88 5B 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000127DD5D4E40, 16 bytes long.
Data: <`[]Ý' > 60 5B 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000127DD5D1420, 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 0x00000127DD5D4A80, 16 bytes long.
Data: <8[]Ý' > 38 5B 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000127DD5D5250, 16 bytes long.
Data: < []Ý' > 10 5B 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000127DD5D56B0, 16 bytes long.
Data: <èZ]Ý' > E8 5A 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000127DD5D5160, 16 bytes long.
Data: <ÀZ]Ý' > C0 5A 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000127DD5D4100, 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 0x00000127DD5D5070, 16 bytes long.
Data: <( \Ý' > 28 07 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000127DD5D0B20, 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 0x00000127DD5D5110, 16 bytes long.
Data: < \Ý' > 00 07 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000127DD5D5570, 16 bytes long.
Data: <Ø \Ý' > D8 06 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000127DD5D54D0, 16 bytes long.
Data: <° \Ý' > B0 06 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000127DD5D52A0, 16 bytes long.
Data: < \Ý' > 88 06 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000127DD5D5660, 16 bytes long.
Data: <` \Ý' > 60 06 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000127DD5D5480, 16 bytes long.
Data: <8 \Ý' > 38 06 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000127DD5D1360, 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 0x00000127DD5D4DA0, 16 bytes long.
Data: < \Ý' > 10 06 5C DD 27 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000127DD5C0610, 320 bytes long.
Data: < M]Ý' ` ]Ý' > A0 4D 5D DD 27 01 00 00 60 13 5D DD 27 01 00 00
{275} normal block at 0x00000127DD5D5610, 16 bytes long.
Data: < Z]Ý' > A0 5A 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000127DD5D4C60, 16 bytes long.
Data: <xZ]Ý' > 78 5A 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000127DD5D15A0, 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 0x00000127DD5D4C10, 16 bytes long.
Data: <PZ]Ý' > 50 5A 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000127DD5D1300, 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 0x00000127DD5D48F0, 16 bytes long.
Data: < Y]Ý' > 98 59 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000127DD5D4D00, 16 bytes long.
Data: <pY]Ý' > 70 59 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000127DD5D5520, 16 bytes long.
Data: <HY]Ý' > 48 59 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000127DD5D48A0, 16 bytes long.
Data: < Y]Ý' > 20 59 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000127DD5D4940, 16 bytes long.
Data: <øX]Ý' > F8 58 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000127DD5D4F80, 16 bytes long.
Data: <ÐX]Ý' > D0 58 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000127DD5D5750, 16 bytes long.
Data: < D]Ý' > 80 44 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000127DD5D4480, 40 bytes long.
Data: <PW]Ý'  c9ß' > 50 57 5D DD 27 01 00 00 A0 63 39 DF 27 01 00 00
{261} normal block at 0x00000127DD5D4B70, 16 bytes long.
Data: <°X]Ý' > B0 58 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000127DD5D4A30, 16 bytes long.
Data: < X]Ý' > 88 58 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000127DD5D0A00, 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 0x00000127DD5D5430, 16 bytes long.
Data: <`X]Ý' > 60 58 5D DD 27 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000127DD5D5860, 992 bytes long.
Data: <0T]Ý' ]Ý' > 30 54 5D DD 27 01 00 00 00 0A 5D DD 27 01 00 00
{93} normal block at 0x00000127DD5D0E80, 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 0x00000127DD5CDDE0, 16 bytes long.
Data: <ðÅ[Ý' > F0 C5 5B DD 27 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000127DD5BC5F0, 40 bytes long.
Data: <àÝ\Ý' ]Ý' > E0 DD 5C DD 27 01 00 00 80 0E 5D DD 27 01 00 00
{70} normal block at 0x00000127DD5CD7A0, 16 bytes long.
Data: < êë÷ > 80 EA C3 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000127DD5CCF80, 16 bytes long.
Data: <@éë÷ > 40 E9 C3 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000127DD5CD6B0, 16 bytes long.
Data: <øWÀ«÷ > F8 57 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000127DD5CD750, 16 bytes long.
Data: <ØWÀ«÷ > D8 57 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000127DD5CD980, 16 bytes long.
Data: <P À«÷ > 50 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000127DD5CD480, 16 bytes long.
Data: <0 À«÷ > 30 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000127DD5CDAC0, 16 bytes long.
Data: <à À«÷ > E0 02 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000127DD5CD8E0, 16 bytes long.
Data: < À«÷ > 10 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000127DD5CD610, 16 bytes long.
Data: <p À«÷ > 70 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000127DD5CDC50, 16 bytes long.
Data: < À¾«÷ > 18 C0 BE AB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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