Task 38641746
| Name | tnks2_A16_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND4592_0 |
| Workunit | 31588857 |
| Created | 3 May 2026, 5:30:39 UTC |
| Sent | 3 May 2026, 5:30:40 UTC |
| Report deadline | 8 May 2026, 5:30:40 UTC |
| Received | 4 May 2026, 12:40:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 583488 |
| Run time | 1 days 7 hours 0 min 23 sec |
| CPU time | 1 days 6 hours 54 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,492.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 529.59 MB |
| Peak swap size | 12.67 GB |
| Peak disk usage | 4.15 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
01:39:23 (35712): wrapper (7.9.26016): starting
01:39:23 (35712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
01:39:24 (35712): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:39:24 (35712): 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\BOINC2\slots\2\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\BOINC2\slots\2\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\BOINC2\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC2\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC2\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC2\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC2\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC2\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC2\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC2\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC2\slots\2\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
08:38:52 (35712): C:/Windows/system32/cmd.exe exited; CPU time 111288.953125
08:38:52 (35712): app exit status: 0x16
08:38:52 (35712): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 1987422291 bytes.
Dumping objects ->
{3835346} normal block at 0x000001C25F707AC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835335} normal block at 0x000001C25D87FC30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835324} normal block at 0x000001C25D880330, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835313} normal block at 0x000001C25D8802C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835302} normal block at 0x000001C25D87FCA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835271} normal block at 0x000001C25F61C370, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x000001C25F67DD60, 102 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) : {3835257} normal block at 0x000001C25D876AC0, 8 bytes long.
Data: < 8_Â > 00 00 38 5F C2 01 00 00
{3834588} normal block at 0x000001C25F67DB50, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001C25D8767F0, 8 bytes long.
Data: <P`p_Â > 50 60 70 5F C2 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C25D880670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C25D865D50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001C25D8823D0, 16 bytes long.
Data: <x; ]Â > 78 3B 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C25D882380, 16 bytes long.
Data: <P; ]Â > 50 3B 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C25D87DA10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001C25D882240, 16 bytes long.
Data: <(; ]Â > 28 3B 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C25D8821F0, 16 bytes long.
Data: < ; ]Â > 00 3B 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C25D882060, 16 bytes long.
Data: <Ø: ]Â > D8 3A 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C25D882010, 16 bytes long.
Data: <°: ]Â > B0 3A 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C25D8801E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001C25D881FC0, 16 bytes long.
Data: <è\†]Â > E8 5C 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C25D87D590, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001C25D8821A0, 16 bytes long.
Data: <À\†]Â > C0 5C 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C25D881F70, 16 bytes long.
Data: < \†]Â > 98 5C 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C25D881F20, 16 bytes long.
Data: <p\†]Â > 70 5C 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C25D882330, 16 bytes long.
Data: <H\†]Â > 48 5C 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C25D881ED0, 16 bytes long.
Data: < \†]Â > 20 5C 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C25D882150, 16 bytes long.
Data: <ø[†]Â > F8 5B 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C25D87D830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001C25D881CF0, 16 bytes long.
Data: <Ð[†]Â > D0 5B 86 5D C2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C25D865BD0, 320 bytes long.
Data: <ð ] 0؇] > F0 1C 88 5D C2 01 00 00 30 D8 87 5D C2 01 00 00
{269} normal block at 0x000001C25D881BB0, 16 bytes long.
Data: < : ]Â > 90 3A 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C25D881E80, 16 bytes long.
Data: <h: ]Â > 68 3A 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C25D87D9B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001C25D882100, 16 bytes long.
Data: <@: ]Â > 40 3A 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C25D87DC50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001C25D881700, 16 bytes long.
Data: < 9 ]Â > 88 39 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C25D881DE0, 16 bytes long.
Data: <`9 ]Â > 60 39 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C25D881B10, 16 bytes long.
Data: <89 ]Â > 38 39 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C25D881480, 16 bytes long.
Data: < 9 ]Â > 10 39 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C25D881AC0, 16 bytes long.
Data: <è8 ]Â > E8 38 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C25D882290, 16 bytes long.
Data: <À8 ]Â > C0 38 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C25D881890, 16 bytes long.
Data: < ý‡]Â > 80 FD 87 5D C2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C25D87FD80, 40 bytes long.
Data: < ]Â pÃa_Â > 90 18 88 5D C2 01 00 00 70 C3 61 5F C2 01 00 00
{255} normal block at 0x000001C25D881930, 16 bytes long.
Data: < 8 ]Â > A0 38 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C25D881980, 16 bytes long.
Data: <x8 ]Â > 78 38 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C25D87DB90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001C25D881A20, 16 bytes long.
Data: <P8 ]Â > 50 38 88 5D C2 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001C25D883850, 992 bytes long.
Data: < ]Â Û‡]Â > 20 1A 88 5D C2 01 00 00 90 DB 87 5D C2 01 00 00
{87} normal block at 0x000001C25D87DA70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001C25D876840, 16 bytes long.
Data: <Ðþ‡]Â > D0 FE 87 5D C2 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001C25D87FED0, 40 bytes long.
Data: <@h‡]Â pÚ‡]Â > 40 68 87 5D C2 01 00 00 70 DA 87 5D C2 01 00 00
{64} normal block at 0x000001C25D876A70, 16 bytes long.
Data: < ê/f÷ > 80 EA 2F 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C25D876930, 16 bytes long.
Data: <@é/f÷ > 40 E9 2F 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C25D8768E0, 16 bytes long.
Data: <øW,f÷ > F8 57 2C 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C25D876F20, 16 bytes long.
Data: <ØW,f÷ > D8 57 2C 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C25D876A20, 16 bytes long.
Data: <P ,f÷ > 50 04 2C 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C25D876610, 16 bytes long.
Data: <0 ,f÷ > 30 04 2C 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C25D876BB0, 16 bytes long.
Data: <à ,f÷ > E0 02 2C 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C25D877420, 16 bytes long.
Data: < ,f÷ > 10 04 2C 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C25D876750, 16 bytes long.
Data: <p ,f÷ > 70 04 2C 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C25D8769D0, 16 bytes long.
Data: < À*f÷ > 18 C0 2A 66 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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