Task 38642970
| Name | shp2_A01_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5374_0 |
| Workunit | 31589591 |
| Created | 7 May 2026, 10:32:36 UTC |
| Sent | 7 May 2026, 10:32:41 UTC |
| Report deadline | 12 May 2026, 10:32:41 UTC |
| Received | 7 May 2026, 23:23:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651346 |
| Run time | 1 hours 2 min 30 sec |
| CPU time | 56 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 890.34 MB |
| Peak swap size | 13.40 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>
17:21:07 (8360): wrapper (7.9.26016): starting
17:21:07 (8360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
17:21:08 (8360): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:21:08 (8360): 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
18:23:04 (8360): C:/Windows/system32/cmd.exe exited; CPU time 3380.609375
18:23:04 (8360): app exit status: 0x16
18:23:04 (8360): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 42701465 bytes.
Dumping objects ->
{3835565} normal block at 0x000001C598EC2E70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x000001C598EC2F50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x000001C598EC2D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835532} normal block at 0x000001C598EC32D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835521} normal block at 0x000001C598EC2E00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835490} normal block at 0x000001C59ABC9DE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x000001C59AB726D0, 235 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) : {3835476} normal block at 0x000001C598EBD370, 8 bytes long.
Data: < B Å > 00 00 42 99 C5 01 00 00
{3834699} normal block at 0x000001C59AB71E80, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001C598EBDC80, 8 bytes long.
Data: <@Ôê Å > 40 D4 EA 98 C5 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C598EB06F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C598EB2070, 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 0x000001C598EC3AF0, 16 bytes long.
Data: < Nì Å > 18 4E EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C598EC4400, 16 bytes long.
Data: <ðMì Å > F0 4D EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C598EC1120, 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 0x000001C598EC4540, 16 bytes long.
Data: <ÈMì Å > C8 4D EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C598EC43B0, 16 bytes long.
Data: < Mì Å > A0 4D EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C598EC3960, 16 bytes long.
Data: <xMì Å > 78 4D EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C598EC3C80, 16 bytes long.
Data: <PMì Å > 50 4D EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C598EAADC0, 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 0x000001C598EC3EB0, 16 bytes long.
Data: < ïê Å > 98 EF EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C598EC0A00, 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 0x000001C598EC3910, 16 bytes long.
Data: <pïê Å > 70 EF EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C598EC3C30, 16 bytes long.
Data: <Hïê Å > 48 EF EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C598EC4310, 16 bytes long.
Data: < ïê Å > 20 EF EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C598EC3A00, 16 bytes long.
Data: <øîê Å > F8 EE EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C598EC3820, 16 bytes long.
Data: <Ðîê Å > D0 EE EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C598EC4270, 16 bytes long.
Data: <¨îê Å > A8 EE EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C598EC1000, 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 0x000001C598EC44A0, 16 bytes long.
Data: < îê Å > 80 EE EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C598EAEE80, 320 bytes long.
Data: < Dì Å ì Å > A0 44 EC 98 C5 01 00 00 00 10 EC 98 C5 01 00 00
{271} normal block at 0x000001C598EC4180, 16 bytes long.
Data: <0Mì Å > 30 4D EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C598EC37D0, 16 bytes long.
Data: < Mì Å > 08 4D EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C598EC0880, 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 0x000001C598EC3BE0, 16 bytes long.
Data: <àLì Å > E0 4C EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C598EC0A60, 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 0x000001C598EC3730, 16 bytes long.
Data: <(Lì Å > 28 4C EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C598EC44F0, 16 bytes long.
Data: < Lì Å > 00 4C EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C598EC3780, 16 bytes long.
Data: <ØKì Å > D8 4B EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C598EC4220, 16 bytes long.
Data: <°Kì Å > B0 4B EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C598EC4360, 16 bytes long.
Data: < Kì Å > 88 4B EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C598EC3B90, 16 bytes long.
Data: <`Kì Å > 60 4B EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C598EC38C0, 16 bytes long.
Data: <@Ãê Å > 40 C3 EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C598EAC340, 40 bytes long.
Data: <À8ì Å à ¼šÅ > C0 38 EC 98 C5 01 00 00 E0 9D BC 9A C5 01 00 00
{257} normal block at 0x000001C598EC4090, 16 bytes long.
Data: <@Kì Å > 40 4B EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C598EC3E60, 16 bytes long.
Data: < Kì Å > 18 4B EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C598EC0E20, 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 0x000001C598EC42C0, 16 bytes long.
Data: <ðJì Å > F0 4A EC 98 C5 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C598EC4AF0, 992 bytes long.
Data: <ÀBì Å ì Å > C0 42 EC 98 C5 01 00 00 20 0E EC 98 C5 01 00 00
{89} normal block at 0x000001C598EC08E0, 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 0x000001C598EBD5A0, 16 bytes long.
Data: < ºê Å > 00 BA EA 98 C5 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001C598EABA00, 40 bytes long.
Data: < Õë Å à ì Å > A0 D5 EB 98 C5 01 00 00 E0 08 EC 98 C5 01 00 00
{66} normal block at 0x000001C598EBD0A0, 16 bytes long.
Data: < ê Ò÷ > 80 EA A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C598EBD2D0, 16 bytes long.
Data: <@é Ò÷ > 40 E9 A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C598EBD230, 16 bytes long.
Data: <øW Ò÷ > F8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C598EBCD80, 16 bytes long.
Data: <ØW Ò÷ > D8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C598EBD320, 16 bytes long.
Data: <P Ò÷ > 50 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C598EBD190, 16 bytes long.
Data: <0 Ò÷ > 30 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C598EBCEC0, 16 bytes long.
Data: <à Ò÷ > E0 02 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C598EBDC30, 16 bytes long.
Data: < Ò÷ > 10 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C598EBD280, 16 bytes long.
Data: <p Ò÷ > 70 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C598EBCE70, 16 bytes long.
Data: < À›Ò÷ > 18 C0 9B D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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