Task 38629510
| Name | cdk8_A26_A32_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6484_1 |
| Workunit | 31577393 |
| Created | 25 Apr 2026, 4:49:58 UTC |
| Sent | 25 Apr 2026, 4:50:05 UTC |
| Report deadline | 30 Apr 2026, 4:50:05 UTC |
| Received | 25 Apr 2026, 13:41:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632099 |
| Run time | 14 min 28 sec |
| CPU time | 14 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,034.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 795.32 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
15:34:41 (7352): wrapper (7.9.26016): starting
15:34:41 (7352): 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
15:34:43 (7352): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:34:43 (7352): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
15:48:07 (7352): C:/Windows/system32/cmd.exe exited; CPU time 847.750000
15:48:07 (7352): app exit status: 0x16
15:48:07 (7352): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 9577043 bytes.
Dumping objects ->
{3835332} normal block at 0x0000025F48301170, 48 bytes long.
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{3835321} normal block at 0x0000025F48301250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835310} normal block at 0x0000025F483011E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835299} normal block at 0x0000025F48300840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x0000025F483007D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835257} normal block at 0x0000025F483AE260, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x0000025F4670CA00, 160 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) : {3835243} normal block at 0x0000025F46718E90, 8 bytes long.
Data: < gF_ > 00 00 67 46 5F 02 00 00
{3834597} normal block at 0x0000025F4670C4C0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: < é0H_ > 20 E9 30 48 5F 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025F467244C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000025F46706510, 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: <8hrF_ > 38 68 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: < grF_ > 98 67 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: <pgrF_ > 70 67 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025F4671D330, 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 0x0000025F46725910, 16 bytes long.
Data: < çqF_ > 88 E7 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000025F46725730, 16 bytes long.
Data: <`çqF_ > 60 E7 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: <8çqF_ > 38 E7 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025F46726310, 16 bytes long.
Data: < çqF_ > 10 E7 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025F46725E10, 16 bytes long.
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{284} normal block at 0x0000025F467260E0, 16 bytes long.
Data: <ÀæqF_ > C0 E6 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025F46725F00, 16 bytes long.
Data: < æqF_ > 98 E6 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025F4671F260, 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 0x0000025F46725780, 16 bytes long.
Data: <pæqF_ > 70 E6 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: <(grF_ > 28 67 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025F4671EA80, 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 0x0000025F46725BE0, 16 bytes long.
Data: < grF_ > 00 67 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: <HfrF_ > 48 66 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: < frF_ > 20 66 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: <øerF_ > F8 65 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025F46725B90, 16 bytes long.
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{266} normal block at 0x0000025F4671D090, 40 bytes long.
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Data: <`erF_ > 60 65 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
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{263} normal block at 0x0000025F4671EA20, 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 0x0000025F467255A0, 16 bytes long.
Data: < erF_ > 10 65 72 46 5F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025F46726510, 992 bytes long.
Data: < UrF_ êqF_ > A0 55 72 46 5F 02 00 00 20 EA 71 46 5F 02 00 00
{97} normal block at 0x0000025F4671F5C0, 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 0x0000025F467187B0, 16 bytes long.
Data: <pÑqF_ > 70 D1 71 46 5F 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000025F4671D170, 40 bytes long.
Data: <°‡qF_ ÀõqF_ > B0 87 71 46 5F 02 00 00 C0 F5 71 46 5F 02 00 00
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Data: < ê j÷ > 80 EA 19 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000025F467186C0, 16 bytes long.
Data: <@é j÷ > 40 E9 19 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000025F46718760, 16 bytes long.
Data: <øW j÷ > F8 57 16 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000025F46718E40, 16 bytes long.
Data: <ØW j÷ > D8 57 16 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025F46718670, 16 bytes long.
Data: <P j÷ > 50 04 16 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025F467184E0, 16 bytes long.
Data: <0 j÷ > 30 04 16 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025F46718350, 16 bytes long.
Data: <à j÷ > E0 02 16 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025F46718620, 16 bytes long.
Data: < j÷ > 10 04 16 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025F46719070, 16 bytes long.
Data: <p j÷ > 70 04 16 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025F46718AD0, 16 bytes long.
Data: < À j÷ > 18 C0 14 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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