Task 38640505
| Name | tnks2_A02_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6994_7 |
| Workunit | 31585188 |
| Created | 1 May 2026, 15:29:35 UTC |
| Sent | 1 May 2026, 15:29:44 UTC |
| Report deadline | 6 May 2026, 15:29:44 UTC |
| Received | 1 May 2026, 15:41:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638259 |
| Run time | 10 min 10 sec |
| CPU time | 6 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,070.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 468.27 MB |
| Peak swap size | 3.53 GB |
| Peak disk usage | 2.77 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>
10:31:45 (5996): wrapper (7.9.26016): starting
10:31:45 (5996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
10:31:46 (5996): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:46 (5996): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
10:40:06 (5996): C:/Windows/system32/cmd.exe exited; CPU time 416.156250
10:40:06 (5996): app exit status: 0x16
10:40:06 (5996): 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: 7536209 bytes.
Dumping objects ->
{3835273} normal block at 0x000001D3BB11B370, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x000001D3BB11AF80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x000001D3BB0F48A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835240} normal block at 0x000001D3BB0F4830, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001D3BB0F47C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835198} normal block at 0x000001D3BCD1ADC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x000001D3BCD2E710, 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) : {3835184} normal block at 0x000001D3BB0EF520, 8 bytes long.
Data: < o»Ó > 00 00 6F BB D3 01 00 00
{3834563} normal block at 0x000001D3BCD2EDF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001D3BB0EEDA0, 8 bytes long.
Data: <°ãÂ¼Ó > B0 E3 C2 BC D3 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D3BB0F1360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D3BB0E61F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001D3BB0F5BE0, 16 bytes long.
Data: <¨f »Ó > A8 66 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D3BB0F5780, 16 bytes long.
Data: < f »Ó > 80 66 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D3BB0EFC10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001D3BB0F5730, 16 bytes long.
Data: <Xf »Ó > 58 66 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D3BB0F5D70, 16 bytes long.
Data: <0f »Ó > 30 66 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D3BB0F62C0, 16 bytes long.
Data: < f »Ó > 08 66 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D3BB0F5E60, 16 bytes long.
Data: <àe »Ó > E0 65 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D3BB0F4670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001D3BB0F5FA0, 16 bytes long.
Data: <H »Ó > 48 90 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D3BB0F0090, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001D3BB0F5DC0, 16 bytes long.
Data: < »Ó > 20 90 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D3BB0F6090, 16 bytes long.
Data: <ø »Ó > F8 8F 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D3BB0F5D20, 16 bytes long.
Data: <Ð »Ó > D0 8F 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D3BB0F57D0, 16 bytes long.
Data: <¨ »Ó > A8 8F 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D3BB0F55A0, 16 bytes long.
Data: < »Ó > 80 8F 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D3BB0F5C80, 16 bytes long.
Data: <X »Ó > 58 8F 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D3BB0EF910, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001D3BB0F5B40, 16 bytes long.
Data: <0 »Ó > 30 8F 0E BB D3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D3BB0E8F30, 320 bytes long.
Data: <@[ »Ó ù »Ó > 40 5B 0F BB D3 01 00 00 10 F9 0E BB D3 01 00 00
{273} normal block at 0x000001D3BB0F5A50, 16 bytes long.
Data: <Àe »Ó > C0 65 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D3BB0F5460, 16 bytes long.
Data: < e »Ó > 98 65 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D3BB0EFD90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001D3BB0F5690, 16 bytes long.
Data: <pe »Ó > 70 65 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D3BB0EF730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001D3BB0F6130, 16 bytes long.
Data: <¸d »Ó > B8 64 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D3BB0F56E0, 16 bytes long.
Data: < d »Ó > 90 64 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D3BB0F5B90, 16 bytes long.
Data: <hd »Ó > 68 64 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D3BB0F5C30, 16 bytes long.
Data: <@d »Ó > 40 64 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D3BB0F5E10, 16 bytes long.
Data: < d »Ó > 18 64 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D3BB0F5FF0, 16 bytes long.
Data: <ðc »Ó > F0 63 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D3BB0F54B0, 16 bytes long.
Data: <@K »Ó > 40 4B 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D3BB0F4B40, 40 bytes long.
Data: <°T »Ó À­Ñ¼Ó > B0 54 0F BB D3 01 00 00 C0 AD D1 BC D3 01 00 00
{259} normal block at 0x000001D3BB0F5CD0, 16 bytes long.
Data: <Ðc »Ó > D0 63 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D3BB0F5870, 16 bytes long.
Data: <¨c »Ó > A8 63 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D3BB0EFB50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001D3BB0F5AF0, 16 bytes long.
Data: < c »Ó > 80 63 0F BB D3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D3BB0F6380, 992 bytes long.
Data: <ðZ »Ó Pû »Ó > F0 5A 0F BB D3 01 00 00 50 FB 0E BB D3 01 00 00
{91} normal block at 0x000001D3BB0EF850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001D3BB0EF390, 16 bytes long.
Data: < ä »Ó > 80 E4 0D BB D3 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D3BB0DE480, 40 bytes long.
Data: < ó »Ó Pø »Ó > 90 F3 0E BB D3 01 00 00 50 F8 0E BB D3 01 00 00
{68} normal block at 0x000001D3BB0EE8A0, 16 bytes long.
Data: < êÔü÷ > 80 EA D4 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D3BB0EF160, 16 bytes long.
Data: <@éÔü÷ > 40 E9 D4 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D3BB0EF070, 16 bytes long.
Data: <øWÑü÷ > F8 57 D1 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D3BB0EE940, 16 bytes long.
Data: <ØWÑü÷ > D8 57 D1 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D3BB0EEA30, 16 bytes long.
Data: <P Ñü÷ > 50 04 D1 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D3BB0EE710, 16 bytes long.
Data: <0 Ñü÷ > 30 04 D1 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D3BB0EED00, 16 bytes long.
Data: <à Ñü÷ > E0 02 D1 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D3BB0EE7B0, 16 bytes long.
Data: < Ñü÷ > 10 04 D1 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D3BB0EEF80, 16 bytes long.
Data: <p Ñü÷ > 70 04 D1 FC F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D3BB0EF020, 16 bytes long.
Data: < ÀÏü÷ > 18 C0 CF FC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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