Task 38637829
| Name | tnks2_A02_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2513_2 |
| Workunit | 31585199 |
| Created | 29 Apr 2026, 21:19:51 UTC |
| Sent | 29 Apr 2026, 21:19:57 UTC |
| Report deadline | 4 May 2026, 21:19:57 UTC |
| Received | 30 Apr 2026, 20:10:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610880 |
| Run time | 4 min 28 sec |
| CPU time | 2 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,879.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 541.51 MB |
| Peak swap size | 12.55 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
22:06:19 (29628): wrapper (7.9.26016): starting
22:06:19 (29628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
22:06:21 (29628): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:06:21 (29628): 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 'E:\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 'E:\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 "E:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\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
22:09:22 (29628): C:/Windows/system32/cmd.exe exited; CPU time 167.421875
22:09:22 (29628): app exit status: 0x16
22:09:22 (29628): called boinc_finish(195)
0 bytes in 0 Free Blocks.
376 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: 2420503 bytes.
Dumping objects ->
{3835314} normal block at 0x0000019E8BE27C00, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835303} normal block at 0x0000019E8BE263F0, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835292} normal block at 0x0000019E8BE26870, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835281} normal block at 0x0000019E8BE269F0, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835270} normal block at 0x0000019E8BE268D0, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835239} normal block at 0x0000019E8A0A3700, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835228} normal block at 0x0000019E8BDEBDE0, 100 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) : {3835225} normal block at 0x0000019E8A09CE20, 8 bytes long.
Data: < Šž > 00 00 02 8A 9E 01 00 00
{3834578} normal block at 0x0000019E8BDED500, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000019E8A09D5A0, 8 bytes long.
Data: <0kâ‹ž > 30 6B E2 8B 9E 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019E8A091E00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019E8A08E930, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000019E8A0A5750, 16 bytes long.
Data: <èd Šž > E8 64 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019E8A0A6150, 16 bytes long.
Data: <Àd Šž > C0 64 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019E8A0A0600, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000019E8A0A5DE0, 16 bytes long.
Data: < d Šž > 98 64 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019E8A0A5700, 16 bytes long.
Data: <pd Šž > 70 64 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019E8A0A5390, 16 bytes long.
Data: <Hd Šž > 48 64 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019E8A0A5B60, 16 bytes long.
Data: < d Šž > 20 64 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019E8A0A3690, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000019E8A0A5660, 16 bytes long.
Data: <(Å Šž > 28 C5 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019E8A0A1140, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000019E8A0A6100, 16 bytes long.
Data: < Å Šž > 00 C5 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019E8A0A60B0, 16 bytes long.
Data: <ØÄ Šž > D8 C4 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019E8A0A52A0, 16 bytes long.
Data: <°Ä Šž > B0 C4 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019E8A0A6060, 16 bytes long.
Data: < Ä Šž > 88 C4 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019E8A0A56B0, 16 bytes long.
Data: <`Ä Šž > 60 C4 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019E8A0A5E30, 16 bytes long.
Data: <8Ä Šž > 38 C4 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019E8A0A05A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000019E8A0A6010, 16 bytes long.
Data: < Ä Šž > 10 C4 08 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019E8A08C410, 320 bytes long.
Data: < ` Šž   Šž > 10 60 0A 8A 9E 01 00 00 A0 05 0A 8A 9E 01 00 00
{274} normal block at 0x0000019E8A0A5D40, 16 bytes long.
Data: < d Šž > 00 64 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019E8A0A5BB0, 16 bytes long.
Data: <Øc Šž > D8 63 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019E8A0A11A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000019E8A0A5610, 16 bytes long.
Data: <°c Šž > B0 63 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019E8A0A0420, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000019E8A0A57F0, 16 bytes long.
Data: <øb Šž > F8 62 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019E8A0A5E80, 16 bytes long.
Data: <Ðb Šž > D0 62 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019E8A0A5F70, 16 bytes long.
Data: <¨b Šž > A8 62 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019E8A0A5D90, 16 bytes long.
Data: < b Šž > 80 62 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019E8A0A5200, 16 bytes long.
Data: <Xb Šž > 58 62 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019E8A0A5930, 16 bytes long.
Data: <0b Šž > 30 62 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019E8A0A5ED0, 16 bytes long.
Data: <P8 Šž > 50 38 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019E8A0A3850, 40 bytes long.
Data: <Ð^ Šž 7 Šž > D0 5E 0A 8A 9E 01 00 00 00 37 0A 8A 9E 01 00 00
{260} normal block at 0x0000019E8A0A5CF0, 16 bytes long.
Data: < b Šž > 10 62 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019E8A0A5C50, 16 bytes long.
Data: <èa Šž > E8 61 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019E8A0A10E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000019E8A0A54D0, 16 bytes long.
Data: <Àa Šž > C0 61 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019E8A0A61C0, 992 bytes long.
Data: <ÐT Šž à Šž > D0 54 0A 8A 9E 01 00 00 E0 10 0A 8A 9E 01 00 00
{92} normal block at 0x0000019E8A0A0A20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000019E8A09D820, 16 bytes long.
Data: <p7 Šž > 70 37 0A 8A 9E 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000019E8A0A3770, 40 bytes long.
Data: < Ø Šž Šž > 20 D8 09 8A 9E 01 00 00 20 0A 0A 8A 9E 01 00 00
{69} normal block at 0x0000019E8A09DB40, 16 bytes long.
Data: < êè;÷ > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019E8A09DAF0, 16 bytes long.
Data: <@éè;÷ > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019E8A09D050, 16 bytes long.
Data: <øWå;÷ > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019E8A09D7D0, 16 bytes long.
Data: <ØWå;÷ > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019E8A09DA00, 16 bytes long.
Data: <P å;÷ > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019E8A09D960, 16 bytes long.
Data: <0 å;÷ > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019E8A09D690, 16 bytes long.
Data: <à å;÷ > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019E8A09D550, 16 bytes long.
Data: < å;÷ > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019E8A09D870, 16 bytes long.
Data: <p å;÷ > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019E8A09CF60, 16 bytes long.
Data: < Àã;÷ > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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