Task 38643709
| Name | shp2_A08_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9948_1 |
| Workunit | 31589630 |
| Created | 7 May 2026, 17:51:06 UTC |
| Sent | 7 May 2026, 17:51:09 UTC |
| Report deadline | 12 May 2026, 17:51:09 UTC |
| Received | 7 May 2026, 22:15:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622440 |
| Run time | 15 min 28 sec |
| CPU time | 14 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,672.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 909.19 MB |
| Peak swap size | 8.54 GB |
| Peak disk usage | 2.81 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>
23:59:11 (9460): wrapper (7.9.26016): starting
23:59:11 (9460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
23:59:13 (9460): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:59:13 (9460): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
00:13:46 (9460): C:/Windows/system32/cmd.exe exited; CPU time 874.078125
00:13:46 (9460): app exit status: 0x16
00:13:46 (9460): 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: 14171819 bytes.
Dumping objects ->
{3835344} normal block at 0x0000018DE466D880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835333} normal block at 0x0000018DE466DEA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835322} normal block at 0x0000018DE466D6C0, 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 0x0000018DE466DF80, 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 0x0000018DE29349B0, 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 0x0000018DE46BA780, 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 0x0000018DE46CE060, 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 0x0000018DE292F690, 8 bytes long.
Data: < â > 00 00 8F E2 8D 01 00 00
{3834592} normal block at 0x0000018DE46CCA80, 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 0x0000018DE292F410, 8 bytes long.
Data: < ;qä > 90 3B 71 E4 8D 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018DE2931200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018DE29260E0, 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 0x0000018DE2935510, 16 bytes long.
Data: <Xg“â > 58 67 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
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Data: <0g“â > 30 67 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018DE2930410, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: < g“â > 08 67 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x0000018DE29358D0, 16 bytes long.
Data: <¸f“â > B8 66 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018DE2935C40, 16 bytes long.
Data: < f“â > 90 66 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018DE2934BE0, 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 0x0000018DE2935DD0, 16 bytes long.
Data: < µ‘â > 08 B5 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018DE29302F0, 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 0x0000018DE2935600, 16 bytes long.
Data: <à´‘â > E0 B4 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018DE2935830, 16 bytes long.
Data: <¸´‘â > B8 B4 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018DE2935F60, 16 bytes long.
Data: < ´‘â > 90 B4 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018DE2936140, 16 bytes long.
Data: <h´‘â > 68 B4 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018DE29354C0, 16 bytes long.
Data: <@´‘â > 40 B4 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018DE2935B50, 16 bytes long.
Data: < ´‘â > 18 B4 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018DE29301D0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{275} normal block at 0x0000018DE2935470, 16 bytes long.
Data: <ð³‘â > F0 B3 91 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018DE291B3F0, 320 bytes long.
Data: <pT“â Ð “â > 70 54 93 E2 8D 01 00 00 D0 01 93 E2 8D 01 00 00
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Data: <pf“â > 70 66 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018DE2935F10, 16 bytes long.
Data: <Hf“â > 48 66 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018DE292FE10, 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 0x0000018DE2936280, 16 bytes long.
Data: < f“â > 20 66 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018DE292FC90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: <he“â > 68 65 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018DE2935EC0, 16 bytes long.
Data: <@e“â > 40 65 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018DE2936000, 16 bytes long.
Data: < e“â > 18 65 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018DE29362D0, 16 bytes long.
Data: <ðd“â > F0 64 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018DE2936320, 16 bytes long.
Data: <Èd“â > C8 64 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018DE29356F0, 16 bytes long.
Data: < d“â > A0 64 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018DE2935790, 16 bytes long.
Data: <0M“â > 30 4D 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018DE2934D30, 40 bytes long.
Data: < W“â §kä > 90 57 93 E2 8D 01 00 00 80 A7 6B E4 8D 01 00 00
{259} normal block at 0x0000018DE29356A0, 16 bytes long.
Data: < d“â > 80 64 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018DE2935740, 16 bytes long.
Data: <Xd“â > 58 64 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018DE2930110, 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 0x0000018DE2935E70, 16 bytes long.
Data: <0d“â > 30 64 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000018DE2936430, 992 bytes long.
Data: <p^“â “â > 70 5E 93 E2 8D 01 00 00 10 01 93 E2 8D 01 00 00
{91} normal block at 0x0000018DE2930170, 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 0x0000018DE292F050, 16 bytes long.
Data: <PL“â > 50 4C 93 E2 8D 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000018DE2934C50, 40 bytes long.
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Data: < êœx÷ > 80 EA 9C 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018DE292F730, 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 0x0000018DE292EA60, 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 0x0000018DE292EE70, 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 0x0000018DE292F550, 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 0x0000018DE292F820, 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 0x0000018DE292F460, 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 0x0000018DE292EFB0, 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 0x0000018DE292F280, 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 0x0000018DE292EDD0, 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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