Task 38643668
| Name | shp2_A22_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6535_2 |
| Workunit | 31589747 |
| Created | 7 May 2026, 17:14:55 UTC |
| Sent | 7 May 2026, 17:14:59 UTC |
| Report deadline | 12 May 2026, 17:14:59 UTC |
| Received | 8 May 2026, 6:31:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550955 |
| Run time | 5 hours 18 min 38 sec |
| CPU time | 5 hours 18 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,247.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 896.93 MB |
| Peak swap size | 10.19 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:20:43 (25552): wrapper (7.9.26016): starting
03:20:43 (25552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
03:20:45 (25552): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:20:45 (25552): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
08:31:08 (25552): C:/Windows/system32/cmd.exe exited; CPU time 19118.375000
08:31:08 (25552): app exit status: 0x16
08:31:08 (25552): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 274527647 bytes.
Dumping objects ->
{3835251} normal block at 0x000001C05A9120F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001C058B80800, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001C058B80720, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x000001C058B80410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x000001C058B80790, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x000001C05A9D6480, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x000001C058BAAC60, 235 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) : {3835162} normal block at 0x000001C058B7D2A0, 8 bytes long.
Data: < YÀ > 00 00 10 59 C0 01 00 00
{3834559} normal block at 0x000001C058B6BA60, 235 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 0x000001C058B7DD90, 8 bytes long.
Data: <°×¶XÀ > B0 D7 B6 58 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C058B715B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C058B71D30, 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 0x000001C058B85B60, 16 bytes long.
Data: <¸g¸XÀ > B8 67 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C058B85DE0, 16 bytes long.
Data: < g¸XÀ > 90 67 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C058B81470, 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 0x000001C058B856B0, 16 bytes long.
Data: <hg¸XÀ > 68 67 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C058B85930, 16 bytes long.
Data: <@g¸XÀ > 40 67 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C058B85D40, 16 bytes long.
Data: < g¸XÀ > 18 67 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C058B85F20, 16 bytes long.
Data: <ðf¸XÀ > F0 66 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C058B80480, 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 0x000001C058B85B10, 16 bytes long.
Data: < ó¶XÀ > 18 F3 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C058B81950, 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 0x000001C058B85520, 16 bytes long.
Data: <ðò¶XÀ > F0 F2 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C058B857A0, 16 bytes long.
Data: <Èò¶XÀ > C8 F2 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C058B86420, 16 bytes long.
Data: < ò¶XÀ > A0 F2 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C058B85C00, 16 bytes long.
Data: <xò¶XÀ > 78 F2 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C058B861F0, 16 bytes long.
Data: <Pò¶XÀ > 50 F2 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C058B863D0, 16 bytes long.
Data: <(ò¶XÀ > 28 F2 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C058B818F0, 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 0x000001C058B86240, 16 bytes long.
Data: < ò¶XÀ > 00 F2 B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C058B6F200, 320 bytes long.
Data: <@b¸XÀ ð ¸XÀ > 40 62 B8 58 C0 01 00 00 F0 18 B8 58 C0 01 00 00
{273} normal block at 0x000001C058B858E0, 16 bytes long.
Data: <Ðf¸XÀ > D0 66 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C058B85AC0, 16 bytes long.
Data: <¨f¸XÀ > A8 66 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C058B81890, 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 0x000001C058B862E0, 16 bytes long.
Data: < f¸XÀ > 80 66 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C058B81590, 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 0x000001C058B86100, 16 bytes long.
Data: <Èe¸XÀ > C8 65 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C058B854D0, 16 bytes long.
Data: < e¸XÀ > A0 65 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C058B85A70, 16 bytes long.
Data: <xe¸XÀ > 78 65 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C058B86060, 16 bytes long.
Data: <Pe¸XÀ > 50 65 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C058B85A20, 16 bytes long.
Data: <(e¸XÀ > 28 65 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C058B85CA0, 16 bytes long.
Data: < e¸XÀ > 00 65 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C058B85890, 16 bytes long.
Data: <Ð ¸XÀ > D0 05 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C058B805D0, 40 bytes long.
Data: < X¸XÀ d ZÀ > 90 58 B8 58 C0 01 00 00 80 64 9D 5A C0 01 00 00
{259} normal block at 0x000001C058B85750, 16 bytes long.
Data: <àd¸XÀ > E0 64 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C058B85CF0, 16 bytes long.
Data: <¸d¸XÀ > B8 64 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C058B80E10, 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 0x000001C058B85F70, 16 bytes long.
Data: < d¸XÀ > 90 64 B8 58 C0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C058B86490, 992 bytes long.
Data: <p_¸XÀ ¸XÀ > 70 5F B8 58 C0 01 00 00 10 0E B8 58 C0 01 00 00
{91} normal block at 0x000001C058B812F0, 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 0x000001C058B7DC00, 16 bytes long.
Data: < ï¶XÀ > 20 EF B6 58 C0 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001C058B6EF20, 40 bytes long.
Data: < Ü·XÀ ð ¸XÀ > 00 DC B7 58 C0 01 00 00 F0 12 B8 58 C0 01 00 00
{68} normal block at 0x000001C058B7DB60, 16 bytes long.
Data: < êËK÷ > 80 EA CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C058B7D520, 16 bytes long.
Data: <@éËK÷ > 40 E9 CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C058B7DA20, 16 bytes long.
Data: <øWÈK÷ > F8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C058B7DCA0, 16 bytes long.
Data: <ØWÈK÷ > D8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C058B7DBB0, 16 bytes long.
Data: <P ÈK÷ > 50 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C058B7D930, 16 bytes long.
Data: <0 ÈK÷ > 30 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C058B7DE80, 16 bytes long.
Data: <à ÈK÷ > E0 02 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C058B7E010, 16 bytes long.
Data: < ÈK÷ > 10 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C058B7D8E0, 16 bytes long.
Data: <p ÈK÷ > 70 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C058B7D4D0, 16 bytes long.
Data: < ÀÆK÷ > 18 C0 C6 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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