Task 38596182
| Name | TYK2_A09_A05_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6331_1 |
| Workunit | 31552174 |
| Created | 24 Mar 2026, 11:10:58 UTC |
| Sent | 24 Mar 2026, 11:11:04 UTC |
| Report deadline | 29 Mar 2026, 11:11:04 UTC |
| Received | 24 Mar 2026, 11:14:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 530887 |
| Run time | 1 min 16 sec |
| CPU time | 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,472.31 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 560.91 MB |
| Peak swap size | 3.47 GB |
| Peak disk usage | 1.44 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>
08:12:23 (11184): wrapper (7.9.26016): starting
08:12:23 (11184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
08:12:36 (11184): Library/usr/bin/tar.exe exited; CPU time 0.109375
08:12:36 (11184): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
08:13:12 (11184): C:/Windows/system32/cmd.exe exited; CPU time 21.328125
08:13:12 (11184): app exit status: 0x16
08:13:12 (11184): 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: 702649 bytes.
Dumping objects ->
{3835194} normal block at 0x000001EE10C85A00, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x000001EE10C855A0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001EE10C85990, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x000001EE10C85840, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x000001EE10C854C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x000001EE128A5480, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x000001EE10C7DA40, 8 bytes long.
Data: < Ä î > 00 00 C4 10 EE 01 00 00
{3833951} normal block at 0x000001EE10C7E580, 8 bytes long.
Data: <ÀåÕ î > C0 E5 D5 10 EE 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EE10C71140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EE10C728B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001EE10C86B90, 16 bytes long.
Data: <øqÈ î > F8 71 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EE10C86B40, 16 bytes long.
Data: <ÐqÈ î > D0 71 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EE10C7F9E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001EE10C86AF0, 16 bytes long.
Data: <¨qÈ î > A8 71 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EE10C86960, 16 bytes long.
Data: < qÈ î > 80 71 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EE10C85FB0, 16 bytes long.
Data: <XqÈ î > 58 71 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EE10C86190, 16 bytes long.
Data: <0qÈ î > 30 71 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EE10C858B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001EE10C866E0, 16 bytes long.
Data: <(öÆ î > 28 F6 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EE10C806A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001EE10C86640, 16 bytes long.
Data: < öÆ î > 00 F6 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EE10C86820, 16 bytes long.
Data: <ØõÆ î > D8 F5 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EE10C86690, 16 bytes long.
Data: <°õÆ î > B0 F5 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EE10C86910, 16 bytes long.
Data: < õÆ î > 88 F5 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EE10C868C0, 16 bytes long.
Data: <`õÆ î > 60 F5 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EE10C86140, 16 bytes long.
Data: <8õÆ î > 38 F5 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EE10C80640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001EE10C86000, 16 bytes long.
Data: < õÆ î > 10 F5 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EE10C6F510, 320 bytes long.
Data: < `È î @ È î > 00 60 C8 10 EE 01 00 00 40 06 C8 10 EE 01 00 00
{271} normal block at 0x000001EE10C86280, 16 bytes long.
Data: < qÈ î > 10 71 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EE10C86BE0, 16 bytes long.
Data: <èpÈ î > E8 70 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EE10C803A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001EE10C86A50, 16 bytes long.
Data: <ÀpÈ î > C0 70 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EE10C80460, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001EE10C860F0, 16 bytes long.
Data: < pÈ î > 08 70 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EE10C86CD0, 16 bytes long.
Data: <àoÈ î > E0 6F C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EE10C865A0, 16 bytes long.
Data: <¸oÈ î > B8 6F C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EE10C86550, 16 bytes long.
Data: < oÈ î > 90 6F C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EE10C860A0, 16 bytes long.
Data: <hoÈ î > 68 6F C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EE10C869B0, 16 bytes long.
Data: <@oÈ î > 40 6F C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EE10C86500, 16 bytes long.
Data: < VÈ î > 80 56 C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EE10C85680, 40 bytes long.
Data: < eÈ î TŠ î > 00 65 C8 10 EE 01 00 00 80 54 8A 12 EE 01 00 00
{257} normal block at 0x000001EE10C86410, 16 bytes long.
Data: < oÈ î > 20 6F C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EE10C863C0, 16 bytes long.
Data: <ønÈ î > F8 6E C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EE10C7FCE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001EE10C86870, 16 bytes long.
Data: <ÐnÈ î > D0 6E C8 10 EE 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001EE10C86ED0, 992 bytes long.
Data: <phÈ î àüÇ î > 70 68 C8 10 EE 01 00 00 E0 FC C7 10 EE 01 00 00
{89} normal block at 0x000001EE10C80340, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001EE10C7D7C0, 16 bytes long.
Data: < ñÆ î > A0 F1 C6 10 EE 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001EE10C6F1A0, 40 bytes long.
Data: <À×Ç î @ È î > C0 D7 C7 10 EE 01 00 00 40 03 C8 10 EE 01 00 00
{66} normal block at 0x000001EE10C7D900, 16 bytes long.
Data: < êÅL÷ > 80 EA C5 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EE10C7DB30, 16 bytes long.
Data: <@éÅL÷ > 40 E9 C5 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EE10C7DF90, 16 bytes long.
Data: <øWÂL÷ > F8 57 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EE10C7E3A0, 16 bytes long.
Data: <ØWÂL÷ > D8 57 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EE10C7D8B0, 16 bytes long.
Data: <P ÂL÷ > 50 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EE10C7D770, 16 bytes long.
Data: <0 ÂL÷ > 30 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EE10C7DFE0, 16 bytes long.
Data: <à ÂL÷ > E0 02 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EE10C7DF40, 16 bytes long.
Data: < ÂL÷ > 10 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EE10C7E530, 16 bytes long.
Data: <p ÂL÷ > 70 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EE10C7DD10, 16 bytes long.
Data: < ÀÀL÷ > 18 C0 C0 4C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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