Task 38600829
| Name | TYK2_A08_A13_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND3814_0 |
| Workunit | 31555488 |
| Created | 9 Apr 2026, 7:43:30 UTC |
| Sent | 9 Apr 2026, 7:43:33 UTC |
| Report deadline | 14 Apr 2026, 7:43:33 UTC |
| Received | 9 Apr 2026, 12:21:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617005 |
| Run time | 4 hours 32 min 29 sec |
| CPU time | 3 hours 39 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,205.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 603.28 MB |
| Peak swap size | 2.19 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:46:33 (1924): wrapper (7.9.26016): starting
10:46:33 (1924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
10:46:36 (1924): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:36 (1924): 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:\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:\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:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
15:17:50 (1924): C:/Windows/system32/cmd.exe exited; CPU time 13196.250000
15:17:50 (1924): app exit status: 0x16
15:17:50 (1924): 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: 260130207 bytes.
Dumping objects ->
{3835522} normal block at 0x000001F5CE4F1400, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835511} normal block at 0x000001F5D0165E40, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835500} normal block at 0x000001F5D0165D80, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835489} normal block at 0x000001F5D0165720, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835478} normal block at 0x000001F5D0165900, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835447} normal block at 0x000001F5CE4F0F30, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835436} normal block at 0x000001F5CE4E8F50, 200 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) : {3835433} normal block at 0x000001F5CE4E7650, 8 bytes long.
Data: < ôÏõ > 00 00 F4 CF F5 01 00 00
{3834678} normal block at 0x000001F5CE4E9170, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000001F5CE4E6FC0, 8 bytes long.
Data: <0¼MÎõ > 30 BC 4D CE F5 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F5CE4F1BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F5CE4F2C40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001F5CE4F2F20, 16 bytes long.
Data: <ØAOÎõ > D8 41 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F5CE4F32E0, 16 bytes long.
Data: <°AOÎõ > B0 41 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F5CE4EBAA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001F5CE4F3100, 16 bytes long.
Data: < AOÎõ > 88 41 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F5CE4F2E80, 16 bytes long.
Data: <`AOÎõ > 60 41 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F5CE4F3B50, 16 bytes long.
Data: <8AOÎõ > 38 41 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F5CE4F3420, 16 bytes long.
Data: < AOÎõ > 10 41 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F5CE4F1550, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001F5CE4F33D0, 16 bytes long.
Data: <Ø+OÎõ > D8 2B 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F5CE4EBC80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001F5CE4F3C90, 16 bytes long.
Data: <°+OÎõ > B0 2B 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F5CE4F3970, 16 bytes long.
Data: < +OÎõ > 88 2B 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F5CE4F3380, 16 bytes long.
Data: <`+OÎõ > 60 2B 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F5CE4F2E30, 16 bytes long.
Data: <8+OÎõ > 38 2B 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F5CE4F2ED0, 16 bytes long.
Data: < +OÎõ > 10 2B 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F5CE4F3BA0, 16 bytes long.
Data: <è*OÎõ > E8 2A 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F5CE4EBF80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001F5CE4F2DE0, 16 bytes long.
Data: <À*OÎõ > C0 2A 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F5CE4F2AC0, 320 bytes long.
Data: <à-OÎõ €¿NÎõ > E0 2D 4F CE F5 01 00 00 80 BF 4E CE F5 01 00 00
{267} normal block at 0x000001F5CE4F2D90, 16 bytes long.
Data: <ð@OÎõ > F0 40 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F5CE4F3740, 16 bytes long.
Data: <È@OÎõ > C8 40 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F5CE4EBE00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001F5CE4F2D40, 16 bytes long.
Data: < @OÎõ > A0 40 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F5CE4EBDA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001F5CE4F3290, 16 bytes long.
Data: <è?OÎõ > E8 3F 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F5CE4F3650, 16 bytes long.
Data: <À?OÎõ > C0 3F 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F5CE4F39C0, 16 bytes long.
Data: < ?OÎõ > 98 3F 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F5CE4F3150, 16 bytes long.
Data: <p?OÎõ > 70 3F 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F5CE4F30B0, 16 bytes long.
Data: <H?OÎõ > 48 3F 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F5CE4F3060, 16 bytes long.
Data: < ?OÎõ > 20 3F 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F5CE4F3470, 16 bytes long.
Data: <° OÎõ > B0 12 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F5CE4F12B0, 40 bytes long.
Data: <p4OÎõ 0 OÎõ > 70 34 4F CE F5 01 00 00 30 0F 4F CE F5 01 00 00
{253} normal block at 0x000001F5CE4F3240, 16 bytes long.
Data: < ?OÎõ > 00 3F 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F5CE4F3A10, 16 bytes long.
Data: <Ø>OÎõ > D8 3E 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001F5CE4EC4C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001F5CE4F31F0, 16 bytes long.
Data: <°>OÎõ > B0 3E 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001F5CE4F3EB0, 992 bytes long.
Data: <ð1OÎõ ÀÄNÎõ > F0 31 4F CE F5 01 00 00 C0 C4 4E CE F5 01 00 00
{85} normal block at 0x000001F5CE4EC100, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001F5CE4E77E0, 16 bytes long.
Data: <à OÎõ > E0 14 4F CE F5 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001F5CE4F14E0, 40 bytes long.
Data: <àwNÎõ ÁNÎõ > E0 77 4E CE F5 01 00 00 00 C1 4E CE F5 01 00 00
{62} normal block at 0x000001F5CE4E6ED0, 16 bytes long.
Data: <€êÖèö > 80 EA D6 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F5CE4E6CF0, 16 bytes long.
Data: <@éÖèö > 40 E9 D6 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F5CE4E6A70, 16 bytes long.
Data: <øWÓèö > F8 57 D3 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F5CE4E71A0, 16 bytes long.
Data: <ØWÓèö > D8 57 D3 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F5CE4E7240, 16 bytes long.
Data: <P Óèö > 50 04 D3 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F5CE4E6980, 16 bytes long.
Data: <0 Óèö > 30 04 D3 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F5CE4E6C00, 16 bytes long.
Data: <à Óèö > E0 02 D3 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F5CE4E7380, 16 bytes long.
Data: < Óèö > 10 04 D3 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001F5CE4E7740, 16 bytes long.
Data: <p Óèö > 70 04 D3 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001F5CE4E7510, 16 bytes long.
Data: < ÀÑèö > 18 C0 D1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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