Task 38622416
| Name | TYK2_A10_A05_r0_2-QUICO_ATM_OpenFF_TYK2-4-6-RND7579_1 |
| Workunit | 31564031 |
| Created | 20 Apr 2026, 17:48:16 UTC |
| Sent | 20 Apr 2026, 17:48:26 UTC |
| Report deadline | 25 Apr 2026, 17:48:26 UTC |
| Received | 21 Apr 2026, 0:15:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619891 |
| Run time | 2 hours 25 min 32 sec |
| CPU time | 2 hours 25 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,318.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 705.29 MB |
| Peak swap size | 11.33 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:53:24 (31748): wrapper (7.9.26016): starting
15:53:24 (31748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
run.bat
run.sh
15:53:26 (31748): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:53:26 (31748): 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
18:14:09 (31748): C:/Windows/system32/cmd.exe exited; CPU time 8732.703125
18:14:09 (31748): app exit status: 0x16
18:14:09 (31748): 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: 180907463 bytes.
Dumping objects ->
{3835292} normal block at 0x0000020D925D2680, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x0000020D925D2A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x0000020D925D20D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835259} normal block at 0x0000020D91BC5AC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x0000020D91BC5970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835217} normal block at 0x0000020D925D1150, 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) : {3835204} normal block at 0x0000020D91BBA3D0, 8 bytes long.
Data: < µ‘ > 00 00 B5 91 0D 02 00 00
{3833997} normal block at 0x0000020D91BB9CF0, 8 bytes long.
Data: < ÇK” > A0 C7 4B 94 0D 02 00 00
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000020D91BB2140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{315} normal block at 0x0000020D91BBC640, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{314} normal block at 0x0000020D91BC84C0, 16 bytes long.
Data: <x•¼‘ > 78 95 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x0000020D91BC8470, 16 bytes long.
Data: <P•¼‘ > 50 95 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x0000020D91BC6630, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{311} normal block at 0x0000020D91BC8420, 16 bytes long.
Data: <(•¼‘ > 28 95 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x0000020D91BC8D30, 16 bytes long.
Data: < •¼‘ > 00 95 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000020D91BC8FB0, 16 bytes long.
Data: <Ø”¼‘ > D8 94 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000020D91BC88D0, 16 bytes long.
Data: <°”¼‘ > B0 94 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000020D91BC5660, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{306} normal block at 0x0000020D91BC86F0, 16 bytes long.
Data: <8 »‘ > 38 11 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000020D91BC6B10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{304} normal block at 0x0000020D91BC83D0, 16 bytes long.
Data: < »‘ > 10 11 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000020D91BC85B0, 16 bytes long.
Data: <è »‘ > E8 10 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020D91BC8BF0, 16 bytes long.
Data: <À »‘ > C0 10 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000020D91BC8CE0, 16 bytes long.
Data: < »‘ > 98 10 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020D91BC8BA0, 16 bytes long.
Data: <p »‘ > 70 10 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020D91BC8B50, 16 bytes long.
Data: <H »‘ > 48 10 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020D91BC6210, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{296} normal block at 0x0000020D91BC8830, 16 bytes long.
Data: < »‘ > 20 10 BB 91 0D 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020D91BB1020, 320 bytes long.
Data: <0 ¼‘ b¼‘ > 30 88 BC 91 0D 02 00 00 10 62 BC 91 0D 02 00 00
{294} normal block at 0x0000020D91BC8150, 16 bytes long.
Data: < ”¼‘ > 90 94 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020D91BC8380, 16 bytes long.
Data: <h”¼‘ > 68 94 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020D91BC5F10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{291} normal block at 0x0000020D91BC8510, 16 bytes long.
Data: <@”¼‘ > 40 94 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020D91BC6B70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{289} normal block at 0x0000020D91BC8A60, 16 bytes long.
Data: < “¼‘ > 88 93 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020D91BC87E0, 16 bytes long.
Data: <`“¼‘ > 60 93 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020D91BC8B00, 16 bytes long.
Data: <8“¼‘ > 38 93 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020D91BC8DD0, 16 bytes long.
Data: < “¼‘ > 10 93 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020D91BC82E0, 16 bytes long.
Data: <è’¼‘ > E8 92 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020D91BC8290, 16 bytes long.
Data: <À’¼‘ > C0 92 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020D91BC8AB0, 16 bytes long.
Data: <0T¼‘ > 30 54 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020D91BC5430, 40 bytes long.
Data: <°Š¼‘ P ]’ > B0 8A BC 91 0D 02 00 00 50 11 5D 92 0D 02 00 00
{280} normal block at 0x0000020D91BC8920, 16 bytes long.
Data: < ’¼‘ > A0 92 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020D91BC81A0, 16 bytes long.
Data: <x’¼‘ > 78 92 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020D91BC6330, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{277} normal block at 0x0000020D91BC8100, 16 bytes long.
Data: <P’¼‘ > 50 92 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020D91BC9250, 992 bytes long.
Data: < ¼‘ 0c¼‘ > 00 81 BC 91 0D 02 00 00 30 63 BC 91 0D 02 00 00
{112} normal block at 0x0000020D91BC62D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{111} normal block at 0x0000020D91BBA240, 16 bytes long.
Data: <ðU¼‘ > F0 55 BC 91 0D 02 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x0000020D91BC55F0, 40 bytes long.
Data: <@¢»‘ Ðb¼‘ > 40 A2 BB 91 0D 02 00 00 D0 62 BC 91 0D 02 00 00
{89} normal block at 0x0000020D91BB9F20, 16 bytes long.
Data: < êõÐ÷ > 80 EA F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000020D91BB9CA0, 16 bytes long.
Data: <@éõÐ÷ > 40 E9 F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000020D91BB9B60, 16 bytes long.
Data: <øWòÐ÷ > F8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000020D91BB9AC0, 16 bytes long.
Data: <ØWòÐ÷ > D8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000020D91BBA470, 16 bytes long.
Data: <P òÐ÷ > 50 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000020D91BB9C50, 16 bytes long.
Data: <0 òÐ÷ > 30 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000020D91BB9B10, 16 bytes long.
Data: <à òÐ÷ > E0 02 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000020D91BB9A70, 16 bytes long.
Data: < òÐ÷ > 10 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000020D91BB9E80, 16 bytes long.
Data: <p òÐ÷ > 70 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000020D91BBA330, 16 bytes long.
Data: < ÀðÐ÷ > 18 C0 F0 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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