Task 38630080
| Name | cdk8_A26_A32_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7913_2 |
| Workunit | 31577396 |
| Created | 25 Apr 2026, 10:12:16 UTC |
| Sent | 25 Apr 2026, 10:12:17 UTC |
| Report deadline | 30 Apr 2026, 10:12:17 UTC |
| Received | 25 Apr 2026, 10:41:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 513383 |
| Run time | 24 min 52 sec |
| CPU time | 22 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,330.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 774.56 MB |
| Peak swap size | 5.55 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:14:23 (4344): wrapper (7.9.26016): starting
12:14:23 (4344): 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
12:14:26 (4344): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:14:26 (4344): 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\13\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\13\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\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\13\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\13\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\13\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
12:37:24 (4344): C:/Windows/system32/cmd.exe exited; CPU time 1334.718750
12:37:24 (4344): app exit status: 0x16
12:37:24 (4344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 20271243 bytes.
Dumping objects ->
{3835222} normal block at 0x0000019585665A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001958563E650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x000001958563E5E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835189} normal block at 0x000001958563E570, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x000001958563EA40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835147} normal block at 0x0000019587313550, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x000001958563C8B0, 140 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) : {3835133} normal block at 0x0000019585608DC0, 8 bytes long.
Data: < W…• > 00 00 57 85 95 01 00 00
{3834540} normal block at 0x000001958563CBF0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000019585608AF0, 8 bytes long.
Data: < ?2ॠ> 10 3F 32 87 95 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000195855C10E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000195855C2580, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001958563F600, 16 bytes long.
Data: <èñc…• > E8 F1 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001958563FF60, 16 bytes long.
Data: <Àñc…• > C0 F1 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019585606FB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001958563FE70, 16 bytes long.
Data: < ñc…• > 98 F1 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001958563F380, 16 bytes long.
Data: <pñc…• > 70 F1 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001958563FB00, 16 bytes long.
Data: <Hñc…• > 48 F1 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001958563FA10, 16 bytes long.
Data: < ñc…• > 20 F1 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001958563E420, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000019585640050, 16 bytes long.
Data: < ƒ`…• > 08 83 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019585606B30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000195856400A0, 16 bytes long.
Data: <à‚`…• > E0 82 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001958563FBF0, 16 bytes long.
Data: <¸‚`…• > B8 82 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001958563F420, 16 bytes long.
Data: < ‚`…• > 90 82 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001958563F740, 16 bytes long.
Data: <h‚`…• > 68 82 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019585640000, 16 bytes long.
Data: <@‚`…• > 40 82 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001958563FAB0, 16 bytes long.
Data: < ‚`…• > 18 82 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019585606F50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000019585640140, 16 bytes long.
Data: <ð `…• > F0 81 60 85 95 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000195856081F0, 320 bytes long.
Data: <@ d…• Po`…• > 40 01 64 85 95 01 00 00 50 6F 60 85 95 01 00 00
{276} normal block at 0x000001958563FB50, 16 bytes long.
Data: < ñc…• > 00 F1 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001958563FF10, 16 bytes long.
Data: <Øðc…• > D8 F0 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019585606EF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000195856400F0, 16 bytes long.
Data: <°ðc…• > B0 F0 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000195856076D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001958563F8D0, 16 bytes long.
Data: <øïc…• > F8 EF 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001958563F3D0, 16 bytes long.
Data: <Ðïc…• > D0 EF 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001958563FC90, 16 bytes long.
Data: <¨ïc…• > A8 EF 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001958563F880, 16 bytes long.
Data: < ïc…• > 80 EF 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019585608D70, 16 bytes long.
Data: <Xïc…• > 58 EF 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019585608CD0, 16 bytes long.
Data: <0ïc…• > 30 EF 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019585608B90, 16 bytes long.
Data: < çc…• > A0 E7 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001958563E7A0, 40 bytes long.
Data: < ‹`…• P51‡• > 90 8B 60 85 95 01 00 00 50 35 31 87 95 01 00 00
{262} normal block at 0x0000019585608A00, 16 bytes long.
Data: < ïc…• > 10 EF 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019585608FA0, 16 bytes long.
Data: <èîc…• > E8 EE 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000195856073D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000019585608870, 16 bytes long.
Data: <Àîc…• > C0 EE 63 85 95 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001958563EEC0, 992 bytes long.
Data: <p `…• Ðs`…• > 70 88 60 85 95 01 00 00 D0 73 60 85 95 01 00 00
{94} normal block at 0x00000195856075B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000195856089B0, 16 bytes long.
Data: < ß[…• > A0 DF 5B 85 95 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000195855BDFA0, 40 bytes long.
Data: <°‰`…• °u`…• > B0 89 60 85 95 01 00 00 B0 75 60 85 95 01 00 00
{71} normal block at 0x0000019585609310, 16 bytes long.
Data: < êJYö > 80 EA 4A 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019585609040, 16 bytes long.
Data: <@éJYö > 40 E9 4A 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019585608F00, 16 bytes long.
Data: <øWGYö > F8 57 47 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019585608C80, 16 bytes long.
Data: <ØWGYö > D8 57 47 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019585608AA0, 16 bytes long.
Data: <P GYö > 50 04 47 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019585608EB0, 16 bytes long.
Data: <0 GYö > 30 04 47 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000195856091D0, 16 bytes long.
Data: <à GYö > E0 02 47 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019585609220, 16 bytes long.
Data: < GYö > 10 04 47 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019585608FF0, 16 bytes long.
Data: <p GYö > 70 04 47 59 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019585609590, 16 bytes long.
Data: < ÀEYö > 18 C0 45 59 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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