Task 38596124
| Name | TYK2_A06_A07_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0148_1 |
| Workunit | 31552142 |
| Created | 24 Mar 2026, 11:04:23 UTC |
| Sent | 24 Mar 2026, 11:04:36 UTC |
| Report deadline | 29 Mar 2026, 11:04:36 UTC |
| Received | 24 Mar 2026, 11:06:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648022 |
| Run time | 1 min 5 sec |
| CPU time | 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 18,993.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 563.77 MB |
| Peak swap size | 9.54 GB |
| Peak disk usage | 1.52 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>
13:05:20 (25940): wrapper (7.9.26016): starting
13:05:20 (25940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
13:05:21 (25940): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:05:21 (25940): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
13:05:46 (25940): C:/Windows/system32/cmd.exe exited; CPU time 14.859375
13:05:46 (25940): app exit status: 0x16
13:05:46 (25940): 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: 751097 bytes.
Dumping objects ->
{3835486} normal block at 0x000001D70AE7C170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835475} normal block at 0x000001D709064170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835464} normal block at 0x000001D709064100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835453} normal block at 0x000001D709063FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835442} normal block at 0x000001D709063ED0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835411} normal block at 0x000001D70AEC74A0, 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) : {3835398} normal block at 0x000001D70905D8D0, 8 bytes long.
Data: < T × > 00 00 54 09 D7 01 00 00
{3833959} normal block at 0x000001D70905D330, 8 bytes long.
Data: <ðÖ × > F0 D6 04 09 D7 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D709051D30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D70904EB70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001D709064BC0, 16 bytes long.
Data: <XY × > 58 59 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D709065020, 16 bytes long.
Data: <0Y × > 30 59 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D709060E90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001D7090655C0, 16 bytes long.
Data: < Y × > 08 59 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D709064C60, 16 bytes long.
Data: <àX × > E0 58 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D709065570, 16 bytes long.
Data: <¸X × > B8 58 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D709064990, 16 bytes long.
Data: < X × > 90 58 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D709064020, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001D709064DA0, 16 bytes long.
Data: <x × > 78 14 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D709060B30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001D709064B70, 16 bytes long.
Data: <P × > 50 14 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D709065160, 16 bytes long.
Data: <( × > 28 14 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D709064A80, 16 bytes long.
Data: < × > 00 14 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D709064C10, 16 bytes long.
Data: <Ø × > D8 13 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D7090647B0, 16 bytes long.
Data: <° × > B0 13 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D709064850, 16 bytes long.
Data: < × > 88 13 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D709060CB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001D709065520, 16 bytes long.
Data: <` × > 60 13 05 09 D7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D709051360, 320 bytes long.
Data: < U × ° × > 20 55 06 09 D7 01 00 00 B0 0C 06 09 D7 01 00 00
{275} normal block at 0x000001D7090648A0, 16 bytes long.
Data: <pX × > 70 58 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D709064AD0, 16 bytes long.
Data: <HX × > 48 58 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D709061430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001D7090651B0, 16 bytes long.
Data: < X × > 20 58 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D709060D70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001D709064FD0, 16 bytes long.
Data: <hW × > 68 57 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D709064670, 16 bytes long.
Data: <@W × > 40 57 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D709064760, 16 bytes long.
Data: < W × > 18 57 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D7090650C0, 16 bytes long.
Data: <ðV × > F0 56 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D709064F80, 16 bytes long.
Data: <ÈV × > C8 56 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D709065250, 16 bytes long.
Data: < V × > A0 56 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D7090652F0, 16 bytes long.
Data: <ðD × > F0 44 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D7090644F0, 40 bytes long.
Data: <ðR ×  tì × > F0 52 06 09 D7 01 00 00 A0 74 EC 0A D7 01 00 00
{261} normal block at 0x000001D709065480, 16 bytes long.
Data: < V × > 80 56 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D709064D00, 16 bytes long.
Data: <XV × > 58 56 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D709060E30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001D709064710, 16 bytes long.
Data: <0V × > 30 56 06 09 D7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D709065630, 992 bytes long.
Data: < G × 0 × > 10 47 06 09 D7 01 00 00 30 0E 06 09 D7 01 00 00
{93} normal block at 0x000001D709061310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001D70905DC90, 16 bytes long.
Data: <pý × > 70 FD 04 09 D7 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001D70904FD70, 40 bytes long.
Data: < Ü × × > 90 DC 05 09 D7 01 00 00 10 13 06 09 D7 01 00 00
{70} normal block at 0x000001D70905D790, 16 bytes long.
Data: < êë÷ > 80 EA C3 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D70905D740, 16 bytes long.
Data: <@éë÷ > 40 E9 C3 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D70905D100, 16 bytes long.
Data: <øWÀ«÷ > F8 57 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D70905D240, 16 bytes long.
Data: <ØWÀ«÷ > D8 57 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D70905D650, 16 bytes long.
Data: <P À«÷ > 50 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D70905D0B0, 16 bytes long.
Data: <0 À«÷ > 30 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D70905DBA0, 16 bytes long.
Data: <à À«÷ > E0 02 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D70905D2E0, 16 bytes long.
Data: < À«÷ > 10 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D70905DBF0, 16 bytes long.
Data: <p À«÷ > 70 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D70905CF20, 16 bytes long.
Data: < À¾«÷ > 18 C0 BE AB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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