Task 38596179
| Name | TYK2_A03_A04_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1785_1 |
| Workunit | 31552114 |
| Created | 24 Mar 2026, 11:10:48 UTC |
| Sent | 24 Mar 2026, 11:10:52 UTC |
| Report deadline | 29 Mar 2026, 11:10:52 UTC |
| Received | 24 Mar 2026, 11:20:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 597748 |
| Run time | 1 min 34 sec |
| CPU time | 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,715.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 558.17 MB |
| Peak swap size | 6.51 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:17:35 (58712): wrapper (7.9.26016): starting
03:17:35 (58712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
03:17:37 (58712): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:17:37 (58712): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
03:18:48 (58712): C:/Windows/system32/cmd.exe exited; CPU time 35.000000
03:18:48 (58712): app exit status: 0x16
03:18:48 (58712): 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: 1691553 bytes.
Dumping objects ->
{3835194} normal block at 0x00000221B3C38900, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x00000221B3C38E40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x00000221B3C38C10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x00000221B3C39000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x00000221B1FE3800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x00000221B3BDF640, 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) : {3835106} normal block at 0x00000221B1FDDE60, 8 bytes long.
Data: < ÷±! > 00 00 F7 B1 21 02 00 00
{3833957} normal block at 0x00000221B1FDDAF0, 8 bytes long.
Data: <0 ý±! > 30 1B FD B1 21 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000221B1FD62B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000221B1FD52C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000221B1FE9CE0, 16 bytes long.
Data: <È¥þ±! > C8 A5 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000221B1FE95B0, 16 bytes long.
Data: < ¥þ±! > A0 A5 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000221B1FE4D00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000221B1FE99C0, 16 bytes long.
Data: <x¥þ±! > 78 A5 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000221B1FE93D0, 16 bytes long.
Data: <P¥þ±! > 50 A5 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000221B1FE94C0, 16 bytes long.
Data: <(¥þ±! > 28 A5 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000221B1FEA140, 16 bytes long.
Data: < ¥þ±! > 00 A5 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000221B1FE38E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000221B1FE92E0, 16 bytes long.
Data: <xZý±! > 78 5A FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000221B1FE5540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000221B1FE9470, 16 bytes long.
Data: <PZý±! > 50 5A FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000221B1FE9BF0, 16 bytes long.
Data: <(Zý±! > 28 5A FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000221B1FE9C90, 16 bytes long.
Data: < Zý±! > 00 5A FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000221B1FE9D30, 16 bytes long.
Data: <ØYý±! > D8 59 FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000221B1FE97E0, 16 bytes long.
Data: <°Yý±! > B0 59 FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000221B1FE9510, 16 bytes long.
Data: < Yý±! > 88 59 FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000221B1FE4AC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000221B1FEA0F0, 16 bytes long.
Data: <`Yý±! > 60 59 FD B1 21 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000221B1FD5960, 320 bytes long.
Data: <ð þ±! ÀJþ±! > F0 A0 FE B1 21 02 00 00 C0 4A FE B1 21 02 00 00
{274} normal block at 0x00000221B1FE9C40, 16 bytes long.
Data: <à¤þ±! > E0 A4 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000221B1FE96F0, 16 bytes long.
Data: <¸¤þ±! > B8 A4 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000221B1FE53C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000221B1FE96A0, 16 bytes long.
Data: < ¤þ±! > 90 A4 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000221B1FE56C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000221B1FEA0A0, 16 bytes long.
Data: <Ø£þ±! > D8 A3 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000221B1FEA050, 16 bytes long.
Data: <°£þ±! > B0 A3 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000221B1FE9380, 16 bytes long.
Data: < £þ±! > 88 A3 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000221B1FE98D0, 16 bytes long.
Data: <`£þ±! > 60 A3 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000221B1FE9F10, 16 bytes long.
Data: <8£þ±! > 38 A3 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000221B1FE9E20, 16 bytes long.
Data: < £þ±! > 10 A3 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000221B1FE9BA0, 16 bytes long.
Data: <Ð5þ±! > D0 35 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000221B1FE35D0, 40 bytes long.
Data: < ›þ±! @ö½³! > A0 9B FE B1 21 02 00 00 40 F6 BD B3 21 02 00 00
{260} normal block at 0x00000221B1FE9420, 16 bytes long.
Data: <ð¢þ±! > F0 A2 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000221B1FE9E70, 16 bytes long.
Data: <È¢þ±! > C8 A2 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000221B1FE4B20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000221B1FE9FB0, 16 bytes long.
Data: < ¢þ±! > A0 A2 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000221B1FEA2A0, 992 bytes long.
Data: <°Ÿþ±! Kþ±! > B0 9F FE B1 21 02 00 00 20 4B FE B1 21 02 00 00
{92} normal block at 0x00000221B1FE5360, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000221B1FDD870, 16 bytes long.
Data: <ð4þ±! > F0 34 FE B1 21 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000221B1FE34F0, 40 bytes long.
Data: <pØý±! `Sþ±! > 70 D8 FD B1 21 02 00 00 60 53 FE B1 21 02 00 00
{69} normal block at 0x00000221B1FDD9B0, 16 bytes long.
Data: < ênYö > 80 EA 6E 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000221B1FDD5F0, 16 bytes long.
Data: <@énYö > 40 E9 6E 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000221B1FDD820, 16 bytes long.
Data: <øWkYö > F8 57 6B 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000221B1FDE360, 16 bytes long.
Data: <ØWkYö > D8 57 6B 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000221B1FDD500, 16 bytes long.
Data: <P kYö > 50 04 6B 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000221B1FDDDC0, 16 bytes long.
Data: <0 kYö > 30 04 6B 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000221B1FDDF00, 16 bytes long.
Data: <à kYö > E0 02 6B 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000221B1FDD7D0, 16 bytes long.
Data: < kYö > 10 04 6B 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000221B1FDE400, 16 bytes long.
Data: <p kYö > 70 04 6B 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000221B1FDDA50, 16 bytes long.
Data: < ÀiYö > 18 C0 69 59 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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