Task 38630493
| Name | cdk8_A26_A32_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6484_2 |
| Workunit | 31577393 |
| Created | 25 Apr 2026, 13:41:37 UTC |
| Sent | 25 Apr 2026, 13:41:38 UTC |
| Report deadline | 30 Apr 2026, 13:41:38 UTC |
| Received | 25 Apr 2026, 13:47:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652057 |
| Run time | 2 min 26 sec |
| CPU time | 1 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 107,375.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 828.74 MB |
| Peak swap size | 13.51 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:44:20 (13848): wrapper (7.9.26016): starting
09:44:20 (13848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
09:44:21 (13848): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:44:21 (13848): 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
09:46:13 (13848): C:/Windows/system32/cmd.exe exited; CPU time 97.640625
09:46:13 (13848): app exit status: 0x16
09:46:13 (13848): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 1804669 bytes.
Dumping objects ->
{3835655} normal block at 0x000001B9AA62AA30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835644} normal block at 0x000001B9AA6043F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835633} normal block at 0x000001B9AA604620, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835622} normal block at 0x000001B9AA604070, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835611} normal block at 0x000001B9AA604380, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835580} normal block at 0x000001B9AC437AB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835569} normal block at 0x000001B9AC44CF50, 100 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) : {3835566} normal block at 0x000001B9AA5FDE00, 8 bytes long.
Data: < ̪¹ > 00 00 CC AA B9 01 00 00
{3834745} normal block at 0x000001B9AC44C370, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001B9AA5FD8B0, 8 bytes long.
Data: < %I¬¹ > 80 25 49 AC B9 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B9AA5F0A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B9AA5F1A90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001B9AA6052B0, 16 bytes long.
Data: < ^`ª¹ > 18 5E 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B9AA604DB0, 16 bytes long.
Data: <ð]`ª¹ > F0 5D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B9AA601910, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001B9AA6058F0, 16 bytes long.
Data: <È]`ª¹ > C8 5D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B9AA605170, 16 bytes long.
Data: < ]`ª¹ > A0 5D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B9AA605850, 16 bytes long.
Data: <x]`ª¹ > 78 5D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B9AA6056C0, 16 bytes long.
Data: <P]`ª¹ > 50 5D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B9AA604150, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001B9AA605670, 16 bytes long.
Data: <È `ª¹ > C8 0D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B9AA600EF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001B9AA6055D0, 16 bytes long.
Data: <  `ª¹ > A0 0D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B9AA605620, 16 bytes long.
Data: <x `ª¹ > 78 0D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B9AA605800, 16 bytes long.
Data: <P `ª¹ > 50 0D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B9AA604B30, 16 bytes long.
Data: <( `ª¹ > 28 0D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B9AA6050D0, 16 bytes long.
Data: < `ª¹ > 00 0D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B9AA6053A0, 16 bytes long.
Data: <Ø `ª¹ > D8 0C 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B9AA601730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001B9AA604EF0, 16 bytes long.
Data: <° `ª¹ > B0 0C 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B9AA600CB0, 320 bytes long.
Data: <ðN`ª¹ 0 `ª¹ > F0 4E 60 AA B9 01 00 00 30 17 60 AA B9 01 00 00
{274} normal block at 0x000001B9AA6054E0, 16 bytes long.
Data: <0]`ª¹ > 30 5D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B9AA604BD0, 16 bytes long.
Data: < ]`ª¹ > 08 5D 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B9AA6011F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001B9AA605080, 16 bytes long.
Data: <à\`ª¹ > E0 5C 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B9AA6010D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001B9AA604E50, 16 bytes long.
Data: <(\`ª¹ > 28 5C 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B9AA605580, 16 bytes long.
Data: < \`ª¹ > 00 5C 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B9AA6059E0, 16 bytes long.
Data: <Ø[`ª¹ > D8 5B 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B9AA6053F0, 16 bytes long.
Data: <°[`ª¹ > B0 5B 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B9AA605030, 16 bytes long.
Data: < [`ª¹ > 88 5B 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B9AA605530, 16 bytes long.
Data: <`[`ª¹ > 60 5B 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B9AA605490, 16 bytes long.
Data: <ÐD`ª¹ > D0 44 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B9AA6044D0, 40 bytes long.
Data: < T`ª¹ °zC¬¹ > 90 54 60 AA B9 01 00 00 B0 7A 43 AC B9 01 00 00
{260} normal block at 0x000001B9AA605760, 16 bytes long.
Data: <@[`ª¹ > 40 5B 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B9AA604D60, 16 bytes long.
Data: < [`ª¹ > 18 5B 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B9AA601070, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001B9AA605260, 16 bytes long.
Data: <ðZ`ª¹ > F0 5A 60 AA B9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B9AA605AF0, 992 bytes long.
Data: <`R`ª¹ p `ª¹ > 60 52 60 AA B9 01 00 00 70 10 60 AA B9 01 00 00
{92} normal block at 0x000001B9AA601850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001B9AA5FD4A0, 16 bytes long.
Data: <pÔ^ª¹ > 70 D4 5E AA B9 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001B9AA5ED470, 40 bytes long.
Data: < Ô_ª¹ P `ª¹ > A0 D4 5F AA B9 01 00 00 50 18 60 AA B9 01 00 00
{69} normal block at 0x000001B9AA5FDB80, 16 bytes long.
Data: < êÓÁ÷ > 80 EA D3 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B9AA5FDDB0, 16 bytes long.
Data: <@éÓÁ÷ > 40 E9 D3 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B9AA5FDCC0, 16 bytes long.
Data: <øWÐÁ÷ > F8 57 D0 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B9AA5FDB30, 16 bytes long.
Data: <ØWÐÁ÷ > D8 57 D0 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B9AA5FD810, 16 bytes long.
Data: <P ÐÁ÷ > 50 04 D0 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B9AA5FDA90, 16 bytes long.
Data: <0 ÐÁ÷ > 30 04 D0 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B9AA5FD310, 16 bytes long.
Data: <à ÐÁ÷ > E0 02 D0 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B9AA5FD720, 16 bytes long.
Data: < ÐÁ÷ > 10 04 D0 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B9AA5FDEA0, 16 bytes long.
Data: <p ÐÁ÷ > 70 04 D0 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B9AA5FDD60, 16 bytes long.
Data: < ÀÎÁ÷ > 18 C0 CE C1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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