Task 38596213
| Name | TYK2_A04_A02_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6687_4 |
| Workunit | 31552116 |
| Created | 24 Mar 2026, 11:13:18 UTC |
| Sent | 24 Mar 2026, 11:13:27 UTC |
| Report deadline | 29 Mar 2026, 11:13:27 UTC |
| Received | 24 Mar 2026, 11:23:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643367 |
| Run time | 1 min 21 sec |
| CPU time | 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,961.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 555.48 MB |
| Peak swap size | 5.19 GB |
| Peak disk usage | 1.42 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>
06:21:13 (18584): wrapper (7.9.26016): starting
06:21:13 (18584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
06:21:14 (18584): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:21:14 (18584): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
06:22:16 (18584): C:/Windows/system32/cmd.exe exited; CPU time 31.125000
06:22:16 (18584): app exit status: 0x16
06:22:16 (18584): 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: 1086683 bytes.
Dumping objects ->
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{3835253} normal block at 0x0000017C3D69CEB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835242} normal block at 0x0000017C3D69C510, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835231} normal block at 0x0000017C3D69CE40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x0000017C3D69CB30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835189} normal block at 0x0000017C3F309D20, 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) : {3835176} normal block at 0x0000017C3D66D410, 8 bytes long.
Data: < a=| > 00 00 61 3D 7C 01 00 00
{3833961} normal block at 0x0000017C3D66DE60, 8 bytes long.
Data: < |6?| > 20 7C 36 3F 7C 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017C3D6663C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000017C3D664FA0, 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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Data: <h¢g=| > 68 A2 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017C3D679430, 16 bytes long.
Data: <@¢g=| > 40 A2 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017C3D673990, 32 bytes long.
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{293} normal block at 0x0000017C3D679340, 16 bytes long.
Data: < ¢g=| > 18 A2 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017C3D6792F0, 16 bytes long.
Data: <ð¡g=| > F0 A1 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017C3D679250, 16 bytes long.
Data: <È¡g=| > C8 A1 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017C3D678F80, 16 bytes long.
Data: < ¡g=| > A0 A1 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017C3D674ED0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000017C3D679C50, 16 bytes long.
Data: <8ðe=| > 38 F0 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017C3D673CF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000017C3D679A70, 16 bytes long.
Data: < ðe=| > 10 F0 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017C3D679E80, 16 bytes long.
Data: <èïe=| > E8 EF 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017C3D679C00, 16 bytes long.
Data: <Àïe=| > C0 EF 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017C3D679660, 16 bytes long.
Data: < ïe=| > 98 EF 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017C3D679570, 16 bytes long.
Data: <pïe=| > 70 EF 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017C3D679390, 16 bytes long.
Data: <Hïe=| > 48 EF 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017C3D6732D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000017C3D679840, 16 bytes long.
Data: < ïe=| > 20 EF 65 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017C3D65EF20, 320 bytes long.
Data: <@ g=| Ð2g=| > 40 98 67 3D 7C 01 00 00 D0 32 67 3D 7C 01 00 00
{276} normal block at 0x0000017C3D6791B0, 16 bytes long.
Data: < ¡g=| > 80 A1 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017C3D6797F0, 16 bytes long.
Data: <X¡g=| > 58 A1 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017C3D673930, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000017C3D6793E0, 16 bytes long.
Data: <0¡g=| > 30 A1 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017C3D673270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000017C3D679200, 16 bytes long.
Data: <x g=| > 78 A0 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017C3D679020, 16 bytes long.
Data: <P g=| > 50 A0 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017C3D679110, 16 bytes long.
Data: <( g=| > 28 A0 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017C3D6797A0, 16 bytes long.
Data: <  g=| > 00 A0 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017C3D679BB0, 16 bytes long.
Data: <ØŸg=| > D8 9F 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017C3D679A20, 16 bytes long.
Data: <°Ÿg=| > B0 9F 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017C3D679E30, 16 bytes long.
Data: <0Lg=| > 30 4C 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017C3D674C30, 40 bytes long.
Data: <0žg=| 0?| > 30 9E 67 3D 7C 01 00 00 20 9D 30 3F 7C 01 00 00
{262} normal block at 0x0000017C3D6794D0, 16 bytes long.
Data: < Ÿg=| > 90 9F 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017C3D6799D0, 16 bytes long.
Data: <hŸg=| > 68 9F 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017C3D673810, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000017C3D679ED0, 16 bytes long.
Data: <@Ÿg=| > 40 9F 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017C3D679F40, 992 bytes long.
Data: <Оg=| 8g=| > D0 9E 67 3D 7C 01 00 00 10 38 67 3D 7C 01 00 00
{94} normal block at 0x0000017C3D673570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000017C3D66D780, 16 bytes long.
Data: <`Ng=| > 60 4E 67 3D 7C 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000017C3D674E60, 40 bytes long.
Data: < ×f=| p5g=| > 80 D7 66 3D 7C 01 00 00 70 35 67 3D 7C 01 00 00
{71} normal block at 0x0000017C3D66D730, 16 bytes long.
Data: < êG±÷ > 80 EA 47 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000017C3D66E270, 16 bytes long.
Data: <@éG±÷ > 40 E9 47 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017C3D66DD70, 16 bytes long.
Data: <øWD±÷ > F8 57 44 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017C3D66D960, 16 bytes long.
Data: <ØWD±÷ > D8 57 44 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017C3D66E220, 16 bytes long.
Data: <P D±÷ > 50 04 44 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017C3D66E040, 16 bytes long.
Data: <0 D±÷ > 30 04 44 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017C3D66DCD0, 16 bytes long.
Data: <à D±÷ > E0 02 44 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017C3D66E360, 16 bytes long.
Data: < D±÷ > 10 04 44 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017C3D66E1D0, 16 bytes long.
Data: <p D±÷ > 70 04 44 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017C3D66E180, 16 bytes long.
Data: < ÀB±÷ > 18 C0 42 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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