Task 38643700
| Name | shp2_A24_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9102_4 |
| Workunit | 31589752 |
| Created | 7 May 2026, 17:40:26 UTC |
| Sent | 7 May 2026, 17:40:30 UTC |
| Report deadline | 12 May 2026, 17:40:30 UTC |
| Received | 7 May 2026, 21:59:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622440 |
| Run time | 2 min 23 sec |
| CPU time | 1 min 15 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 | 729.93 MB |
| Peak swap size | 8.55 GB |
| Peak disk usage | 1.44 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>
23:56:44 (21540): wrapper (7.9.26016): starting
23:56:44 (21540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
23:56:46 (21540): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:56:46 (21540): 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
23:58:14 (21540): C:/Windows/system32/cmd.exe exited; CPU time 75.843750
23:58:14 (21540): app exit status: 0x16
23:58:14 (21540): 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: 1467087 bytes.
Dumping objects ->
{3835344} normal block at 0x000001DAED61CD50, 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 0x000001DAED61C6C0, 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 0x000001DAED61D060, 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 0x000001DAED61CE30, 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 0x000001DAEB874A10, 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 0x000001DAED665AA0, 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 0x000001DAED67CDA0, 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 0x000001DAEB86EA60, 8 bytes long.
Data: < ßëÚ > 00 00 DF EB DA 01 00 00
{3834592} normal block at 0x000001DAED67C9E0, 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 0x000001DAEB86E830, 8 bytes long.
Data: < ClíÚ > 80 43 6C ED DA 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DAEB871160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DAEB85E970, 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 0x000001DAEB875D80, 16 bytes long.
Data: <8d‡ëÚ > 38 64 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DAEB875D30, 16 bytes long.
Data: < d‡ëÚ > 10 64 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DAEB86FAF0, 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 0x000001DAEB8753D0, 16 bytes long.
Data: <èc‡ëÚ > E8 63 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DAEB8751A0, 16 bytes long.
Data: <Àc‡ëÚ > C0 63 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DAEB875330, 16 bytes long.
Data: < c‡ëÚ > 98 63 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DAEB875BA0, 16 bytes long.
Data: <pc‡ëÚ > 70 63 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DAEB874AF0, 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 0x000001DAEB875BF0, 16 bytes long.
Data: < ý…ëÚ > 18 FD 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DAEB86FF70, 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 0x000001DAEB875380, 16 bytes long.
Data: <ðü…ëÚ > F0 FC 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DAEB875B50, 16 bytes long.
Data: <Èü…ëÚ > C8 FC 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DAEB875AB0, 16 bytes long.
Data: < ü…ëÚ > A0 FC 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DAEB875290, 16 bytes long.
Data: <xü…ëÚ > 78 FC 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DAEB875A60, 16 bytes long.
Data: <Pü…ëÚ > 50 FC 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DAEB8751F0, 16 bytes long.
Data: <(ü…ëÚ > 28 FC 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DAEB870030, 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 0x000001DAEB8759C0, 16 bytes long.
Data: < ü…ëÚ > 00 FC 85 EB DA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DAEB85FC00, 320 bytes long.
Data: <ÀY‡ëÚ 0 ‡ëÚ > C0 59 87 EB DA 01 00 00 30 00 87 EB DA 01 00 00
{273} normal block at 0x000001DAEB875CE0, 16 bytes long.
Data: <Pc‡ëÚ > 50 63 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DAEB875B00, 16 bytes long.
Data: <(c‡ëÚ > 28 63 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DAEB870450, 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 0x000001DAEB875970, 16 bytes long.
Data: < c‡ëÚ > 00 63 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DAEB86F610, 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 0x000001DAEB8760A0, 16 bytes long.
Data: <Hb‡ëÚ > 48 62 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DAEB8758D0, 16 bytes long.
Data: < b‡ëÚ > 20 62 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DAEB875C90, 16 bytes long.
Data: <øa‡ëÚ > F8 61 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DAEB875470, 16 bytes long.
Data: <Ða‡ëÚ > D0 61 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DAEB875510, 16 bytes long.
Data: <¨a‡ëÚ > A8 61 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DAEB875600, 16 bytes long.
Data: < a‡ëÚ > 80 61 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DAEB875C40, 16 bytes long.
Data: <pG‡ëÚ > 70 47 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DAEB874770, 40 bytes long.
Data: <@\‡ëÚ  ZfíÚ > 40 5C 87 EB DA 01 00 00 A0 5A 66 ED DA 01 00 00
{259} normal block at 0x000001DAEB875420, 16 bytes long.
Data: <`a‡ëÚ > 60 61 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DAEB875E70, 16 bytes long.
Data: <8a‡ëÚ > 38 61 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DAEB8700F0, 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 0x000001DAEB8752E0, 16 bytes long.
Data: < a‡ëÚ > 10 61 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001DAEB876110, 992 bytes long.
Data: <àR‡ëÚ ð ‡ëÚ > E0 52 87 EB DA 01 00 00 F0 00 87 EB DA 01 00 00
{91} normal block at 0x000001DAEB86F9D0, 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 0x000001DAEB86E920, 16 bytes long.
Data: < F‡ëÚ > 90 46 87 EB DA 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001DAEB874690, 40 bytes long.
Data: < é†ëÚ Ðù†ëÚ > 20 E9 86 EB DA 01 00 00 D0 F9 86 EB DA 01 00 00
{68} normal block at 0x000001DAEB86F050, 16 bytes long.
Data: < êœx÷ > 80 EA 9C 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DAEB86E880, 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 0x000001DAEB86EEC0, 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 0x000001DAEB86F230, 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 0x000001DAEB86EB00, 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 0x000001DAEB86EE70, 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 0x000001DAEB86E7E0, 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 0x000001DAEB86EAB0, 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 0x000001DAEB86EF10, 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 0x000001DAEB86F0A0, 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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