Task 38642061
| Name | tnks2_A02_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1480_5 |
| Workunit | 31585198 |
| Created | 4 May 2026, 14:23:43 UTC |
| Sent | 4 May 2026, 14:23:52 UTC |
| Report deadline | 9 May 2026, 14:23:52 UTC |
| Received | 7 May 2026, 3:14:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622440 |
| Run time | 4 min 26 sec |
| CPU time | 3 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,672.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 486.62 MB |
| Peak swap size | 8.11 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:10:18 (11520): wrapper (7.9.26016): starting
05:10:18 (11520): 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
05:10:19 (11520): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:10:19 (11520): 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
05:13:54 (11520): C:/Windows/system32/cmd.exe exited; CPU time 206.796875
05:13:54 (11520): app exit status: 0x16
05:13:54 (11520): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 3488611 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835322} normal block at 0x000001B75E56FDA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835311} normal block at 0x000001B75E56F4E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001B75C817B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835269} normal block at 0x000001B75E5B79D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001B75E5D0070, 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) : {3835255} normal block at 0x000001B75C8109F0, 8 bytes long.
Data: < ì\· > 00 00 EC 5C B7 01 00 00
{3834592} normal block at 0x000001B75E5CEF90, 100 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 0x000001B75C811490, 8 bytes long.
Data: < Wd^· > A0 57 64 5E B7 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B75C813410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B75C805F90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <¨” \· > A8 94 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x000001B75C818710, 16 bytes long.
Data: <X” \· > 58 94 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B75C8186C0, 16 bytes long.
Data: <0” \· > 30 94 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B75C817C30, 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 0x000001B75C8182B0, 16 bytes long.
Data: <8­ \· > 38 AD 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B75C812540, 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 0x000001B75C818B70, 16 bytes long.
Data: < ­ \· > 10 AD 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B75C8185D0, 16 bytes long.
Data: <è¬ \· > E8 AC 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B75C8188F0, 16 bytes long.
Data: <À¬ \· > C0 AC 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B75C818580, 16 bytes long.
Data: < ¬ \· > 98 AC 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B75C818FD0, 16 bytes long.
Data: <p¬ \· > 70 AC 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B75C819020, 16 bytes long.
Data: <H¬ \· > 48 AC 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B75C8119A0, 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 0x000001B75C818530, 16 bytes long.
Data: < ¬ \· > 20 AC 80 5C B7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B75C80AC20, 320 bytes long.
Data: <0… \·   \· > 30 85 81 5C B7 01 00 00 A0 19 81 5C B7 01 00 00
{273} normal block at 0x000001B75C818E40, 16 bytes long.
Data: < ” \· > 10 94 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
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Data: <è“ \· > E8 93 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B75C812060, 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 0x000001B75C8188A0, 16 bytes long.
Data: <À“ \· > C0 93 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B75C811640, 32 bytes long.
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{268} normal block at 0x000001B75C818A80, 16 bytes long.
Data: < “ \· > 08 93 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
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{266} normal block at 0x000001B75C818990, 16 bytes long.
Data: <¸’ \· > B8 92 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B75C818940, 16 bytes long.
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{260} normal block at 0x000001B75C818100, 40 bytes long.
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Data: < ’ \· > 20 92 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
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Data: <ø‘ \· > F8 91 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B75C811B80, 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 0x000001B75C818350, 16 bytes long.
Data: <Б \· > D0 91 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B75C8191D0, 992 bytes long.
Data: <Pƒ \· \· > 50 83 81 5C B7 01 00 00 80 1B 81 5C B7 01 00 00
{91} normal block at 0x000001B75C811C40, 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 0x000001B75C811300, 16 bytes long.
Data: < z \· > 00 7A 81 5C B7 01 00 00 00 00 00 00 00 00 00 00
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{67} normal block at 0x000001B75C810E00, 16 bytes long.
Data: <@éœx÷ > 40 E9 9C 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B75C810A40, 16 bytes long.
Data: <øW x÷ > F8 57 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B75C811350, 16 bytes long.
Data: <ØW x÷ > D8 57 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B75C810AE0, 16 bytes long.
Data: <P x÷ > 50 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B75C810F90, 16 bytes long.
Data: <0 x÷ > 30 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B75C8111C0, 16 bytes long.
Data: <à x÷ > E0 02 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B75C810680, 16 bytes long.
Data: < x÷ > 10 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B75C811030, 16 bytes long.
Data: <p x÷ > 70 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B75C8112B0, 16 bytes long.
Data: < À—x÷ > 18 C0 97 78 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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