Task 38643238
| Name | shp2_A08_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2590_1 |
| Workunit | 31589627 |
| Created | 7 May 2026, 11:27:33 UTC |
| Sent | 7 May 2026, 11:27:44 UTC |
| Report deadline | 12 May 2026, 11:27:44 UTC |
| Received | 7 May 2026, 12:17:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 579678 |
| Run time | 4 min 7 sec |
| CPU time | 3 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,329.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 785.38 MB |
| Peak swap size | 7.05 GB |
| Peak disk usage | 3.19 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:10:29 (4820): wrapper (7.9.26016): starting
07:10:29 (4820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
07:10:48 (4820): Library/usr/bin/tar.exe exited; CPU time 0.156250
07:10:48 (4820): 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
07:15:33 (4820): C:/Windows/system32/cmd.exe exited; CPU time 196.234375
07:15:33 (4820): app exit status: 0x16
07:15:33 (4820): 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: 3713589 bytes.
Dumping objects ->
{3835318} normal block at 0x000001DE8560E0B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000001DE8560DFD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001DE8560DDA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x000001DE855E54B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x000001DE855E53D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x000001DE8724B2F0, 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) : {3835230} normal block at 0x000001DE855DD830, 8 bytes long.
Data: < […Þ > 00 00 5B 85 DE 01 00 00
{3833951} normal block at 0x000001DE855DDD30, 8 bytes long.
Data: <à *‡Þ > E0 88 2A 87 DE 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001DE855D6280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DE855D55F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001DE855E9B40, 16 bytes long.
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{290} normal block at 0x000001DE855E9AF0, 16 bytes long.
Data: < ¥^…Þ > 90 A5 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DE855E31F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001DE855E9AA0, 16 bytes long.
Data: <h¥^…Þ > 68 A5 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
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Data: <@¥^…Þ > 40 A5 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DE855E9DC0, 16 bytes long.
Data: < ¥^…Þ > 18 A5 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DE855E9910, 16 bytes long.
Data: <ð¤^…Þ > F0 A4 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DE855E52F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001DE855E9410, 16 bytes long.
Data: <X5]…Þ > 58 35 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DE855E38B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001DE855E93C0, 16 bytes long.
Data: <05]…Þ > 30 35 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DE855E9780, 16 bytes long.
Data: < 5]…Þ > 08 35 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DE855E9320, 16 bytes long.
Data: <à4]…Þ > E0 34 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DE855E98C0, 16 bytes long.
Data: <¸4]…Þ > B8 34 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DE855E99B0, 16 bytes long.
Data: < 4]…Þ > 90 34 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DE855E9870, 16 bytes long.
Data: <h4]…Þ > 68 34 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DE855E3BB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001DE855E9A00, 16 bytes long.
Data: <@4]…Þ > 40 34 5D 85 DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DE855D3440, 320 bytes long.
Data: < š^…Þ °;^…Þ > 00 9A 5E 85 DE 01 00 00 B0 3B 5E 85 DE 01 00 00
{271} normal block at 0x000001DE855EA180, 16 bytes long.
Data: <Ф^…Þ > D0 A4 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DE855E9730, 16 bytes long.
Data: <¨¤^…Þ > A8 A4 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DE855E3FD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001DE855E9D70, 16 bytes long.
Data: < ¤^…Þ > 80 A4 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DE855E3CD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001DE855EA090, 16 bytes long.
Data: <È£^…Þ > C8 A3 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DE855EA220, 16 bytes long.
Data: < £^…Þ > A0 A3 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DE855E9F50, 16 bytes long.
Data: <x£^…Þ > 78 A3 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DE855E9F00, 16 bytes long.
Data: <P£^…Þ > 50 A3 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DE855E95F0, 16 bytes long.
Data: <(£^…Þ > 28 A3 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DE855EA1D0, 16 bytes long.
Data: < £^…Þ > 00 A3 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DE855E97D0, 16 bytes long.
Data: < U^…Þ > 90 55 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DE855E5590, 40 bytes long.
Data: <З^…Þ ð²$‡Þ > D0 97 5E 85 DE 01 00 00 F0 B2 24 87 DE 01 00 00
{257} normal block at 0x000001DE855E9EB0, 16 bytes long.
Data: <à¢^…Þ > E0 A2 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DE855E9820, 16 bytes long.
Data: <¸¢^…Þ > B8 A2 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001DE855E3EB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001DE855E9FA0, 16 bytes long.
Data: < ¢^…Þ > 90 A2 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001DE855EA290, 992 bytes long.
Data: < Ÿ^…Þ °>^…Þ > A0 9F 5E 85 DE 01 00 00 B0 3E 5E 85 DE 01 00 00
{89} normal block at 0x000001DE855E3490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001DE855DD9C0, 16 bytes long.
Data: <àV^…Þ > E0 56 5E 85 DE 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001DE855E56E0, 40 bytes long.
Data: <ÀÙ]…Þ 4^…Þ > C0 D9 5D 85 DE 01 00 00 90 34 5E 85 DE 01 00 00
{66} normal block at 0x000001DE855DD970, 16 bytes long.
Data: < ê»ìö > 80 EA BB EC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DE855DE500, 16 bytes long.
Data: <@é»ìö > 40 E9 BB EC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DE855DE730, 16 bytes long.
Data: <øW¸ìö > F8 57 B8 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DE855DDE70, 16 bytes long.
Data: <ØW¸ìö > D8 57 B8 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DE855DDA10, 16 bytes long.
Data: <P ¸ìö > 50 04 B8 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DE855DE320, 16 bytes long.
Data: <0 ¸ìö > 30 04 B8 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DE855DE640, 16 bytes long.
Data: <à ¸ìö > E0 02 B8 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DE855DD8D0, 16 bytes long.
Data: < ¸ìö > 10 04 B8 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001DE855DE280, 16 bytes long.
Data: <p ¸ìö > 70 04 B8 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001DE855DD920, 16 bytes long.
Data: < À¶ìö > 18 C0 B6 EC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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