Task 38596095
| Name | TYK2_A09_A05_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND5690_1 |
| Workunit | 31552172 |
| Created | 24 Mar 2026, 11:02:37 UTC |
| Sent | 24 Mar 2026, 11:02:44 UTC |
| Report deadline | 29 Mar 2026, 11:02:44 UTC |
| Received | 24 Mar 2026, 12:13:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591535 |
| Run time | 6 min 18 sec |
| CPU time | 1 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,419.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 544.11 MB |
| Peak swap size | 3.50 GB |
| Peak disk usage | 2.80 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>
12:08:55 (14072): wrapper (7.9.26016): starting
12:08:55 (14072): 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
12:09:01 (14072): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:09:01 (14072): 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
12:11:47 (14072): C:/Windows/system32/cmd.exe exited; CPU time 105.812500
12:11:47 (14072): app exit status: 0x16
12:11:47 (14072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 2677483 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x00000289ECC64FF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x00000289ECC654C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x00000289ECC65610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x00000289ECC655A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x00000289EE876C00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x00000289ECC89A60, 160 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) : {3835478} normal block at 0x00000289ECC5DE40, 8 bytes long.
Data: < Âì‰ > 00 00 C2 EC 89 02 00 00
{3834699} normal block at 0x00000289ECC89980, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x00000289ECC5DEE0, 8 bytes long.
Data: <0ØÄì‰ > 30 D8 C4 EC 89 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000289ECC50D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000289ECC523D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{292} normal block at 0x00000289ECC66640, 16 bytes long.
Data: <PjÆì‰ > 50 6A C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000289ECC61BD0, 32 bytes long.
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{290} normal block at 0x00000289ECC65EC0, 16 bytes long.
Data: <(jÆì‰ > 28 6A C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000289ECC666E0, 16 bytes long.
Data: < jÆì‰ > 00 6A C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
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Data: <ØiÆì‰ > D8 69 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000289ECC663C0, 16 bytes long.
Data: <°iÆì‰ > B0 69 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000289ECC651B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000289ECC66140, 16 bytes long.
Data: < óÄì‰ > 88 F3 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000289ECC61210, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000289ECC65C40, 16 bytes long.
Data: <`óÄì‰ > 60 F3 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000289ECC65A60, 16 bytes long.
Data: <8óÄì‰ > 38 F3 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000289ECC66000, 16 bytes long.
Data: < óÄì‰ > 10 F3 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000289ECC662D0, 16 bytes long.
Data: <èòÄì‰ > E8 F2 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000289ECC66370, 16 bytes long.
Data: <ÀòÄì‰ > C0 F2 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000289ECC65C90, 16 bytes long.
Data: < òÄì‰ > 98 F2 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000289ECC61390, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000289ECC66280, 16 bytes long.
Data: <pòÄì‰ > 70 F2 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000289ECC4F270, 320 bytes long.
Data: < bÆì‰ Æì‰ > 80 62 C6 EC 89 02 00 00 90 13 C6 EC 89 02 00 00
{273} normal block at 0x00000289ECC65BA0, 16 bytes long.
Data: < iÆì‰ > 90 69 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000289ECC65B00, 16 bytes long.
Data: <hiÆì‰ > 68 69 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000289ECC619F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000289ECC66050, 16 bytes long.
Data: <@iÆì‰ > 40 69 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000289ECC61510, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000289ECC665F0, 16 bytes long.
Data: < hÆì‰ > 88 68 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000289ECC65830, 16 bytes long.
Data: <`hÆì‰ > 60 68 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000289ECC65E70, 16 bytes long.
Data: <8hÆì‰ > 38 68 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000289ECC65B50, 16 bytes long.
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{264} normal block at 0x00000289ECC65AB0, 16 bytes long.
Data: <ègÆì‰ > E8 67 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000289ECC65FB0, 16 bytes long.
Data: <ÀgÆì‰ > C0 67 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000289ECC65D80, 16 bytes long.
Data: < VÆì‰ > 80 56 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000289ECC65680, 40 bytes long.
Data: < ]Æì‰ l‡î‰ > 80 5D C6 EC 89 02 00 00 00 6C 87 EE 89 02 00 00
{259} normal block at 0x00000289ECC660A0, 16 bytes long.
Data: < gÆì‰ > A0 67 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000289ECC66320, 16 bytes long.
Data: <xgÆì‰ > 78 67 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000289ECC61570, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000289ECC65BF0, 16 bytes long.
Data: <PgÆì‰ > 50 67 C6 EC 89 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000289ECC66750, 992 bytes long.
Data: <ð[Æì‰ p Æì‰ > F0 5B C6 EC 89 02 00 00 70 15 C6 EC 89 02 00 00
{91} normal block at 0x00000289ECC61930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000289ECC5DD50, 16 bytes long.
Data: <PäÄì‰ > 50 E4 C4 EC 89 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000289ECC4E450, 40 bytes long.
Data: <PÝÅì‰ 0 Æì‰ > 50 DD C5 EC 89 02 00 00 30 19 C6 EC 89 02 00 00
{68} normal block at 0x00000289ECC5D9E0, 16 bytes long.
Data: < êóÇ÷ > 80 EA F3 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000289ECC5D300, 16 bytes long.
Data: <@éóÇ÷ > 40 E9 F3 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000289ECC5DD00, 16 bytes long.
Data: <øWðÇ÷ > F8 57 F0 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000289ECC5DC10, 16 bytes long.
Data: <ØWðÇ÷ > D8 57 F0 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000289ECC5D760, 16 bytes long.
Data: <P ðÇ÷ > 50 04 F0 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000289ECC5E020, 16 bytes long.
Data: <0 ðÇ÷ > 30 04 F0 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000289ECC5D580, 16 bytes long.
Data: <à ðÇ÷ > E0 02 F0 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000289ECC5E070, 16 bytes long.
Data: < ðÇ÷ > 10 04 F0 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000289ECC5D940, 16 bytes long.
Data: <p ðÇ÷ > 70 04 F0 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000289ECC5DB20, 16 bytes long.
Data: < ÀîÇ÷ > 18 C0 EE C7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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