Task 38643827
| Name | shp2_A12_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8739_6 |
| Workunit | 31589658 |
| Created | 7 May 2026, 20:11:51 UTC |
| Sent | 7 May 2026, 20:11:56 UTC |
| Report deadline | 12 May 2026, 20:11:56 UTC |
| Received | 7 May 2026, 21:39:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618582 |
| Run time | 1 hours 8 min 51 sec |
| CPU time | 1 hours 7 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 782.97 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:28:50 (3460): wrapper (7.9.26016): starting
13:28:50 (3460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
13:28:55 (3460): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:28:55 (3460): 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
14:37:22 (3460): C:/Windows/system32/cmd.exe exited; CPU time 4075.000000
14:37:22 (3460): app exit status: 0x16
14:37:22 (3460): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 51891429 bytes.
Dumping objects ->
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{3835311} normal block at 0x00000163C6EECA50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x00000163C6EECCF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x00000163C5164890, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x00000163C5164820, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x00000163C6F34640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x00000163C6E60D50, 155 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) : {3835233} normal block at 0x00000163C515AFB0, 8 bytes long.
Data: < ÁÆc > 00 00 C1 C6 63 01 00 00
{3834585} normal block at 0x00000163C6E60730, 155 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 0x00000163C515AE70, 8 bytes long.
Data: <°ãäÆc > B0 E3 E4 C6 63 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000163C5161300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000163C51568D0, 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 0x00000163C5165660, 16 bytes long.
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Data: <Èf Åc > C8 66 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
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Data: < f Åc > A0 66 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000163C5165750, 16 bytes long.
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{290} normal block at 0x00000163C5166330, 16 bytes long.
Data: <Pf Åc > 50 66 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000163C5164CF0, 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 0x00000163C5165CA0, 16 bytes long.
Data: <ø Åc > F8 90 15 C5 63 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000163C515FAD0, 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 0x00000163C5165B10, 16 bytes long.
Data: <Ð Åc > D0 90 15 C5 63 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000163C5165570, 16 bytes long.
Data: <¨ Åc > A8 90 15 C5 63 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000163C5165E80, 16 bytes long.
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{282} normal block at 0x00000163C5165C50, 16 bytes long.
Data: <X Åc > 58 90 15 C5 63 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000163C5166100, 16 bytes long.
Data: <0 Åc > 30 90 15 C5 63 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000163C5165840, 16 bytes long.
Data: < Åc > 08 90 15 C5 63 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000163C515FE90, 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 0x00000163C5165DE0, 16 bytes long.
Data: <à Åc > E0 8F 15 C5 63 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000163C5158FE0, 320 bytes long.
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{276} normal block at 0x00000163C51661F0, 16 bytes long.
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{275} normal block at 0x00000163C5165C00, 16 bytes long.
Data: < f Åc > 08 66 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000163C515FC50, 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 0x00000163C51662E0, 16 bytes long.
Data: <àe Åc > E0 65 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000163C5160010, 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 0x00000163C51661A0, 16 bytes long.
Data: <(e Åc > 28 65 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000163C5165D90, 16 bytes long.
Data: < e Åc > 00 65 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000163C51657A0, 16 bytes long.
Data: <Ød Åc > D8 64 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000163C5165520, 16 bytes long.
Data: <°d Åc > B0 64 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000163C5166150, 16 bytes long.
Data: < d Åc > 88 64 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000163C51654D0, 16 bytes long.
Data: <`d Åc > 60 64 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000163C51658E0, 16 bytes long.
Data: <pI Åc > 70 49 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000163C5164970, 40 bytes long.
Data: <àX Åc @FóÆc > E0 58 16 C5 63 01 00 00 40 46 F3 C6 63 01 00 00
{262} normal block at 0x00000163C5165F20, 16 bytes long.
Data: <@d Åc > 40 64 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000163C5165890, 16 bytes long.
Data: < d Åc > 18 64 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000163C5160070, 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 0x00000163C5166240, 16 bytes long.
Data: <ðc Åc > F0 63 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000163C51663F0, 992 bytes long.
Data: <@b Åc p Åc > 40 62 16 C5 63 01 00 00 70 00 16 C5 63 01 00 00
{94} normal block at 0x00000163C51607F0, 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 0x00000163C515AA60, 16 bytes long.
Data: <àI Åc > E0 49 16 C5 63 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000163C51649E0, 40 bytes long.
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{71} normal block at 0x00000163C515A880, 16 bytes long.
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{70} normal block at 0x00000163C515AD80, 16 bytes long.
Data: <@éí¶÷ > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000163C515ADD0, 16 bytes long.
Data: <øWê¶÷ > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000163C515B140, 16 bytes long.
Data: <ØWê¶÷ > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000163C515A790, 16 bytes long.
Data: <P ê¶÷ > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000163C515AC40, 16 bytes long.
Data: <0 ê¶÷ > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000163C515ABF0, 16 bytes long.
Data: <à ê¶÷ > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000163C515B0F0, 16 bytes long.
Data: < ê¶÷ > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000163C515A8D0, 16 bytes long.
Data: <p ê¶÷ > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000163C515A560, 16 bytes long.
Data: < Àè¶÷ > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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