Task 38643562
| Name | shp2_A01_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9440_2 |
| Workunit | 31589593 |
| Created | 7 May 2026, 15:36:10 UTC |
| Sent | 7 May 2026, 15:36:20 UTC |
| Report deadline | 12 May 2026, 15:36:20 UTC |
| Received | 7 May 2026, 16:35:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640708 |
| Run time | 56 min 6 sec |
| CPU time | 56 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,871.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.24 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke k�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:40:33 (33812): wrapper (7.9.26016): starting
17:40:33 (33812): 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
17:40:35 (33812): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:40:35 (33812): 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
18:35:25 (33812): C:/Windows/system32/cmd.exe exited; CPU time 3366.281250
18:35:25 (33812): app exit status: 0x16
18:35:25 (33812): called boinc_finish(195)
0 bytes in 0 Free Blocks.
534 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: 45443941 bytes.
Dumping objects ->
{3835301} normal block at 0x000001FF9EF1ACD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835290} normal block at 0x000001FF9EF1AB80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835279} normal block at 0x000001FF9EF1B3D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835268} normal block at 0x000001FF9EF1AC60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000001FF9EEF4870, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835226} normal block at 0x000001FFA0BCAD70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000001FF9EF5A970, 139 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) : {3835212} normal block at 0x000001FF9EEEF450, 8 bytes long.
Data: < =Ÿÿ > 00 00 3D 9F FF 01 00 00
{3834584} normal block at 0x000001FF9EF5AA40, 139 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001FF9EEEEC30, 8 bytes long.
Data: <°ã­ ÿ > B0 E3 AD A0 FF 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FF9EEF16A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001FF9EEE60E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001FF9EEF5A00, 16 bytes long.
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{296} normal block at 0x000001FF9EEF5960, 16 bytes long.
Data: <Ðfïžÿ > D0 66 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FF9EEEFC30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001FF9EEF5DC0, 16 bytes long.
Data: <¨fïžÿ > A8 66 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FF9EEF5D70, 16 bytes long.
Data: < fïžÿ > 80 66 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FF9EEF5820, 16 bytes long.
Data: <Xfïžÿ > 58 66 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FF9EEF61D0, 16 bytes long.
Data: <0fïžÿ > 30 66 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FF9EEF4950, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001FF9EEF54B0, 16 bytes long.
Data: <Øçîžÿ > D8 E7 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FF9EEF0410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001FF9EEF5D20, 16 bytes long.
Data: <°çîžÿ > B0 E7 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FF9EEF5FF0, 16 bytes long.
Data: < çîžÿ > 88 E7 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FF9EEF5C30, 16 bytes long.
Data: <`çîžÿ > 60 E7 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FF9EEF6180, 16 bytes long.
Data: <8çîžÿ > 38 E7 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FF9EEF5AA0, 16 bytes long.
Data: < çîžÿ > 10 E7 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FF9EEF6360, 16 bytes long.
Data: <èæîžÿ > E8 E6 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FF9EEF05F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001FF9EEF5FA0, 16 bytes long.
Data: <Àæîžÿ > C0 E6 EE 9E FF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FF9EEEE6C0, 320 bytes long.
Data: < _ïžÿ ð ïžÿ > A0 5F EF 9E FF 01 00 00 F0 05 EF 9E FF 01 00 00
{277} normal block at 0x000001FF9EEF5CD0, 16 bytes long.
Data: < fïžÿ > 10 66 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FF9EEF5910, 16 bytes long.
Data: <èeïžÿ > E8 65 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FF9EEF0590, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001FF9EEF5780, 16 bytes long.
Data: <Àeïžÿ > C0 65 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FF9EEEFA50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001FF9EEF58C0, 16 bytes long.
Data: < eïžÿ > 08 65 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FF9EEF5C80, 16 bytes long.
Data: <àdïžÿ > E0 64 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FF9EEF59B0, 16 bytes long.
Data: <¸dïžÿ > B8 64 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FF9EEF6270, 16 bytes long.
Data: < dïžÿ > 90 64 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FF9EEF5730, 16 bytes long.
Data: <hdïžÿ > 68 64 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FF9EEF5550, 16 bytes long.
Data: <@dïžÿ > 40 64 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FF9EEF5B40, 16 bytes long.
Data: <ÐLïžÿ > D0 4C EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FF9EEF4CD0, 40 bytes long.
Data: <@[ïžÿ p­¼ ÿ > 40 5B EF 9E FF 01 00 00 70 AD BC A0 FF 01 00 00
{263} normal block at 0x000001FF9EEF5BE0, 16 bytes long.
Data: < dïžÿ > 20 64 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FF9EEF5EB0, 16 bytes long.
Data: <øcïžÿ > F8 63 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FF9EEF0110, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001FF9EEF5AF0, 16 bytes long.
Data: <Ðcïžÿ > D0 63 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FF9EEF63D0, 992 bytes long.
Data: <ðZïžÿ ïžÿ > F0 5A EF 9E FF 01 00 00 10 01 EF 9E FF 01 00 00
{95} normal block at 0x000001FF9EEEF930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001FF9EEEE960, 16 bytes long.
Data: <àHïžÿ > E0 48 EF 9E FF 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001FF9EEF48E0, 40 bytes long.
Data: <`éîžÿ 0ùîžÿ > 60 E9 EE 9E FF 01 00 00 30 F9 EE 9E FF 01 00 00
{72} normal block at 0x000001FF9EEEEB90, 16 bytes long.
Data: < êþ ö > 80 EA FE 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FF9EEEF770, 16 bytes long.
Data: <@éþ ö > 40 E9 FE 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FF9EEEE910, 16 bytes long.
Data: <øWû ö > F8 57 FB 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FF9EEEEFA0, 16 bytes long.
Data: <ØWû ö > D8 57 FB 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FF9EEEEB40, 16 bytes long.
Data: <P û ö > 50 04 FB 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FF9EEEF310, 16 bytes long.
Data: <0 û ö > 30 04 FB 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FF9EEEEAA0, 16 bytes long.
Data: <à û ö > E0 02 FB 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FF9EEEED20, 16 bytes long.
Data: < û ö > 10 04 FB 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FF9EEEEBE0, 16 bytes long.
Data: <p û ö > 70 04 FB 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FF9EEEF220, 16 bytes long.
Data: < Àù ö > 18 C0 F9 0C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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