Task 38596201
| Name | TYK2_A03_A04_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9705_3 |
| Workunit | 31552113 |
| Created | 24 Mar 2026, 11:12:33 UTC |
| Sent | 24 Mar 2026, 11:12:40 UTC |
| Report deadline | 29 Mar 2026, 11:12:40 UTC |
| Received | 24 Mar 2026, 11:16:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 633950 |
| Run time | 1 min 35 sec |
| CPU time | 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,745.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 502.48 MB |
| Peak swap size | 11.06 GB |
| Peak disk usage | 1.44 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>
12:14:18 (28648): wrapper (7.9.26016): starting
12:14:18 (28648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
12:14:19 (28648): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:14:19 (28648): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
12:14:50 (28648): C:/Windows/system32/cmd.exe exited; CPU time 8.875000
12:14:50 (28648): app exit status: 0x16
12:14:50 (28648): 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: 655949 bytes.
Dumping objects ->
{3835460} normal block at 0x0000020FB14B7460, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835449} normal block at 0x0000020FB14B7850, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835438} normal block at 0x0000020FB14B81F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835427} normal block at 0x0000020FB13E78B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835416} normal block at 0x0000020FB13E7840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835385} normal block at 0x0000020FB318C5D0, 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) : {3835372} normal block at 0x0000020FB13DE930, 8 bytes long.
Data: < ”± > 00 00 94 B1 0F 02 00 00
{3833959} normal block at 0x0000020FB13DEBB0, 8 bytes long.
Data: <`êK± > 60 EA 4B B1 0F 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020FB13D68C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020FB13D5290, 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 0x0000020FB13E9AA0, 16 bytes long.
Data: <X¡>± > 58 A1 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020FB13E90A0, 16 bytes long.
Data: <0¡>± > 30 A1 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020FB13E4920, 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 0x0000020FB13E9000, 16 bytes long.
Data: < ¡>± > 08 A1 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020FB13E9960, 16 bytes long.
Data: <à >± > E0 A0 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020FB13E9910, 16 bytes long.
Data: <¸ >± > B8 A0 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020FB13E9820, 16 bytes long.
Data: <  >± > 90 A0 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020FB13E75A0, 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 0x0000020FB13E97D0, 16 bytes long.
Data: <Xé<± > 58 E9 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020FB13E5580, 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 0x0000020FB13E9A00, 16 bytes long.
Data: <0é<± > 30 E9 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020FB13E8FB0, 16 bytes long.
Data: < é<± > 08 E9 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020FB13E9B90, 16 bytes long.
Data: <àè<± > E0 E8 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020FB13E8E70, 16 bytes long.
Data: <¸è<± > B8 E8 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020FB13E95A0, 16 bytes long.
Data: < è<± > 90 E8 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020FB13E9640, 16 bytes long.
Data: <hè<± > 68 E8 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020FB13E54C0, 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 0x0000020FB13E9370, 16 bytes long.
Data: <@è<± > 40 E8 3C B1 0F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020FB13CE840, 320 bytes long.
Data: <p“>± ÀT>± > 70 93 3E B1 0F 02 00 00 C0 54 3E B1 0F 02 00 00
{275} normal block at 0x0000020FB13E9D70, 16 bytes long.
Data: <p >± > 70 A0 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020FB13E9550, 16 bytes long.
Data: <H >± > 48 A0 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020FB13E4D40, 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 0x0000020FB13E9190, 16 bytes long.
Data: <  >± > 20 A0 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020FB13E4B60, 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 0x0000020FB13E94B0, 16 bytes long.
Data: <hŸ>± > 68 9F 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020FB13E90F0, 16 bytes long.
Data: <@Ÿ>± > 40 9F 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020FB13E98C0, 16 bytes long.
Data: < Ÿ>± > 18 9F 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020FB13E9870, 16 bytes long.
Data: <ðž>± > F0 9E 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020FB13E9690, 16 bytes long.
Data: <Èž>± > C8 9E 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020FB13E9320, 16 bytes long.
Data: < ž>± > A0 9E 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020FB13E9CD0, 16 bytes long.
Data: <às>± > E0 73 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020FB13E73E0, 40 bytes long.
Data: <Ðœ>± ÐÅ ³ > D0 9C 3E B1 0F 02 00 00 D0 C5 18 B3 0F 02 00 00
{261} normal block at 0x0000020FB13E99B0, 16 bytes long.
Data: < ž>± > 80 9E 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020FB13E9B40, 16 bytes long.
Data: <Xž>± > 58 9E 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020FB13E48C0, 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 0x0000020FB13E96E0, 16 bytes long.
Data: <0ž>± > 30 9E 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020FB13E9E30, 992 bytes long.
Data: <à–>± ÀH>± > E0 96 3E B1 0F 02 00 00 C0 48 3E B1 0F 02 00 00
{93} normal block at 0x0000020FB13E4CE0, 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 0x0000020FB13DEA20, 16 bytes long.
Data: < r>± > 20 72 3E B1 0F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000020FB13E7220, 40 bytes long.
Data: < ê=± àL>± > 20 EA 3D B1 0F 02 00 00 E0 4C 3E B1 0F 02 00 00
{70} normal block at 0x0000020FB13DE9D0, 16 bytes long.
Data: < êâ¯÷ > 80 EA E2 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020FB13DE7F0, 16 bytes long.
Data: <@éâ¯÷ > 40 E9 E2 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020FB13DE020, 16 bytes long.
Data: <øW߯÷ > F8 57 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020FB13DE610, 16 bytes long.
Data: <ØW߯÷ > D8 57 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020FB13DDDA0, 16 bytes long.
Data: <P ߯÷ > 50 04 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020FB13DE980, 16 bytes long.
Data: <0 ߯÷ > 30 04 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020FB13DE5C0, 16 bytes long.
Data: <à ߯÷ > E0 02 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020FB13DE890, 16 bytes long.
Data: < ߯÷ > 10 04 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020FB13DE480, 16 bytes long.
Data: <p ߯÷ > 70 04 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020FB13DE340, 16 bytes long.
Data: < Àݯ÷ > 18 C0 DD AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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