Task 38596120
| Name | TYK2_A08_A06_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND3492_1 |
| Workunit | 31552155 |
| Created | 24 Mar 2026, 11:04:13 UTC |
| Sent | 24 Mar 2026, 11:04:54 UTC |
| Report deadline | 29 Mar 2026, 11:04:54 UTC |
| Received | 24 Mar 2026, 12:22:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 597727 |
| Run time | 7 min 5 sec |
| CPU time | 3 min 9 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,611.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 612.51 MB |
| Peak swap size | 6.69 GB |
| Peak disk usage | 2.78 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>
08:14:48 (25364): wrapper (7.9.26016): starting
08:14:48 (25364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
08:14:49 (25364): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:14:49 (25364): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
08:21:15 (25364): C:/Windows/system32/cmd.exe exited; CPU time 189.609375
08:21:15 (25364): app exit status: 0x16
08:21:15 (25364): 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: 5463393 bytes.
Dumping objects ->
{3835539} normal block at 0x0000025B3A94D280, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835528} normal block at 0x0000025B3A94C8E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835517} normal block at 0x0000025B3A94CCD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835506} normal block at 0x0000025B3A94CB80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835495} normal block at 0x0000025B3A94CB10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835464} normal block at 0x0000025B3C58AC40, 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) : {3835451} normal block at 0x0000025B3A91E460, 8 bytes long.
Data: < 6<[ > 00 00 36 3C 5B 02 00 00
{3833967} normal block at 0x0000025B3A91DD80, 8 bytes long.
Data: < za<[ > 00 7A 61 3C 5B 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025B3A9164D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000025B3A914D70, 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: <࣒:[ > E0 A3 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000025B3A9234D0, 32 bytes long.
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{295} normal block at 0x0000025B3A929DF0, 16 bytes long.
Data: < £’:[ > 90 A3 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025B3A9298A0, 16 bytes long.
Data: <h£’:[ > 68 A3 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025B3A9299E0, 16 bytes long.
Data: <@£’:[ > 40 A3 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025B3A924F90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000025B3A929710, 16 bytes long.
Data: <(ë :[ > 28 EB 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025B3A923A70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000025B3A9296C0, 16 bytes long.
Data: < ë :[ > 00 EB 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025B3A929620, 16 bytes long.
Data: <Øê :[ > D8 EA 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025B3A929300, 16 bytes long.
Data: <°ê :[ > B0 EA 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025B3A929580, 16 bytes long.
Data: < ê :[ > 88 EA 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025B3A9292B0, 16 bytes long.
Data: <`ê :[ > 60 EA 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025B3A929D00, 16 bytes long.
Data: <8ê :[ > 38 EA 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025B3A923D10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000025B3A92A070, 16 bytes long.
Data: < ê :[ > 10 EA 90 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025B3A90EA10, 320 bytes long.
Data: <p ’:[ =’:[ > 70 A0 92 3A 5B 02 00 00 10 3D 92 3A 5B 02 00 00
{279} normal block at 0x0000025B3A929C60, 16 bytes long.
Data: < £’:[ > 20 A3 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025B3A929260, 16 bytes long.
Data: <ø¢’:[ > F8 A2 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025B3A9236B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000025B3A929530, 16 bytes long.
Data: <Т’:[ > D0 A2 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025B3A923410, 32 bytes long.
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{274} normal block at 0x0000025B3A9294E0, 16 bytes long.
Data: < ¢’:[ > 18 A2 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025B3A929210, 16 bytes long.
Data: <ð¡’:[ > F0 A1 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025B3A929D50, 16 bytes long.
Data: <È¡’:[ > C8 A1 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025B3A929F80, 16 bytes long.
Data: < ¡’:[ > A0 A1 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025B3A929670, 16 bytes long.
Data: <x¡’:[ > 78 A1 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025B3A929440, 16 bytes long.
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{267} normal block at 0x0000025B3A929940, 16 bytes long.
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{266} normal block at 0x0000025B3A925070, 40 bytes long.
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{265} normal block at 0x0000025B3A929E40, 16 bytes long.
Data: <0¡’:[ > 30 A1 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025B3A9293F0, 16 bytes long.
Data: < ¡’:[ > 08 A1 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025B3A923590, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000025B3A9293A0, 16 bytes long.
Data: <à ’:[ > E0 A0 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025B3A92A0E0, 992 bytes long.
Data: < “’:[ 5’:[ > A0 93 92 3A 5B 02 00 00 90 35 92 3A 5B 02 00 00
{97} normal block at 0x0000025B3A923E30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000025B3A91E320, 16 bytes long.
Data: <°N’:[ > B0 4E 92 3A 5B 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000025B3A924EB0, 40 bytes long.
Data: < ã‘:[ 0>’:[ > 20 E3 91 3A 5B 02 00 00 30 3E 92 3A 5B 02 00 00
{74} normal block at 0x0000025B3A91DD30, 16 bytes long.
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{73} normal block at 0x0000025B3A91E140, 16 bytes long.
Data: <@é@±ö > 40 E9 40 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000025B3A91DC90, 16 bytes long.
Data: <øW=±ö > F8 57 3D B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000025B3A91D8D0, 16 bytes long.
Data: <ØW=±ö > D8 57 3D B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025B3A91E190, 16 bytes long.
Data: <P =±ö > 50 04 3D B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025B3A91DC40, 16 bytes long.
Data: <0 =±ö > 30 04 3D B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025B3A91DF10, 16 bytes long.
Data: <à =±ö > E0 02 3D B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025B3A91DFB0, 16 bytes long.
Data: < =±ö > 10 04 3D B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025B3A91DBA0, 16 bytes long.
Data: <p =±ö > 70 04 3D B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025B3A91DF60, 16 bytes long.
Data: < À;±ö > 18 C0 3B B1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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