Task 38613904
| Name | TYK2_A04_A05_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND2198_0 |
| Workunit | 31566317 |
| Created | 17 Apr 2026, 4:05:33 UTC |
| Sent | 17 Apr 2026, 4:05:44 UTC |
| Report deadline | 22 Apr 2026, 4:05:44 UTC |
| Received | 17 Apr 2026, 21:24:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630817 |
| Run time | 1 hours 22 min 16 sec |
| CPU time | 1 hours 22 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,450.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.99 MB |
| Peak swap size | 24.81 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
23:07:45 (10376): wrapper (7.9.26016): starting
23:07:45 (10376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
23:07:48 (10376): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:07:48 (10376): 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\23\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\23\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\23\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\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\23\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\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
00:23:37 (10376): C:/Windows/system32/cmd.exe exited; CPU time 4936.312500
00:23:37 (10376): app exit status: 0x16
00:23:37 (10376): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 61960721 bytes.
Dumping objects ->
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{3835300} normal block at 0x0000019B729F0AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x0000019B729F14F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x0000019B729F0C30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x0000019B729F0BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x0000019B72AE3EE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000019B70D89B20, 180 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) : {3835222} normal block at 0x0000019B70D5A460, 8 bytes long.
Data: < Íp› > 00 00 CD 70 9B 01 00 00
{3834576} normal block at 0x0000019B70D89EE0, 180 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 0x0000019B70D5A0A0, 8 bytes long.
Data: < Ù¦r› > A0 D9 A6 72 9B 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000019B70D63750, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019B70D4AC50, 80 bytes long.
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{285} normal block at 0x0000019B70D60100, 32 bytes long.
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{283} normal block at 0x0000019B70D64F60, 16 bytes long.
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{282} normal block at 0x0000019B70D649C0, 16 bytes long.
Data: <(ZÖp› > 28 5A D6 70 9B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019B70D64C40, 16 bytes long.
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{280} normal block at 0x0000019B70D5ED70, 48 bytes long.
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Data: < ×Ôp› > 98 D7 D4 70 9B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019B70D60580, 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 0x0000019B70D64AB0, 16 bytes long.
Data: <p×Ôp› > 70 D7 D4 70 9B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019B70D64880, 16 bytes long.
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{273} normal block at 0x0000019B70D65280, 16 bytes long.
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{272} normal block at 0x0000019B70D652D0, 16 bytes long.
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{271} normal block at 0x0000019B70D64C90, 16 bytes long.
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{270} normal block at 0x0000019B70D60AC0, 32 bytes long.
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{267} normal block at 0x0000019B70D65230, 16 bytes long.
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{262} normal block at 0x0000019B70D65410, 16 bytes long.
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{261} normal block at 0x0000019B70D64BA0, 16 bytes long.
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{257} normal block at 0x0000019B70D650F0, 16 bytes long.
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{255} normal block at 0x0000019B70D655A0, 16 bytes long.
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{254} normal block at 0x0000019B70D5F470, 40 bytes long.
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{253} normal block at 0x0000019B70D64B50, 16 bytes long.
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{251} normal block at 0x0000019B70D607C0, 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 0x0000019B70D655F0, 16 bytes long.
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{249} normal block at 0x0000019B70D657A0, 992 bytes long.
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{83} normal block at 0x0000019B70D5F010, 40 bytes long.
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{62} normal block at 0x0000019B70D5A5F0, 16 bytes long.
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{61} normal block at 0x0000019B70D5A7D0, 16 bytes long.
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{60} normal block at 0x0000019B70D59E70, 16 bytes long.
Data: <øWm/ö > F8 57 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019B70D59E20, 16 bytes long.
Data: <ØWm/ö > D8 57 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019B70D5AAF0, 16 bytes long.
Data: <P m/ö > 50 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019B70D5A5A0, 16 bytes long.
Data: <0 m/ö > 30 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019B70D5AC30, 16 bytes long.
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{55} normal block at 0x0000019B70D59D30, 16 bytes long.
Data: < m/ö > 10 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000019B70D5A550, 16 bytes long.
Data: <p m/ö > 70 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000019B70D5A4B0, 16 bytes long.
Data: < Àk/ö > 18 C0 6B 2F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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