Task 38643771
| Name | shp2_A20_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5168_4 |
| Workunit | 31589689 |
| Created | 7 May 2026, 19:04:24 UTC |
| Sent | 7 May 2026, 19:04:38 UTC |
| Report deadline | 12 May 2026, 19:04:38 UTC |
| Received | 7 May 2026, 19:27:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630340 |
| Run time | 3 min 9 sec |
| CPU time | 2 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,331.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 728.91 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 1.44 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>
21:23:30 (15320): wrapper (7.9.26016): starting
21:23:30 (15320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
21:23:31 (15320): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:23:31 (15320): 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
21:25:58 (15320): C:/Windows/system32/cmd.exe exited; CPU time 138.406250
21:25:58 (15320): app exit status: 0x16
21:25:58 (15320): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 2506291 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001DBED294940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x000001DBED2948D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835259} normal block at 0x000001DBED294860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x000001DBED2947F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835217} normal block at 0x000001DBEEF49CF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001DBEEF5DFD0, 102 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) : {3835203} normal block at 0x000001DBED28A170, 8 bytes long.
Data: < "íÛ > 00 00 22 ED DB 01 00 00
{3834573} normal block at 0x000001DBEEF5E290, 102 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 0x000001DBED28A7B0, 8 bytes long.
Data: <ðqùîÛ > F0 71 F9 EE DB 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DBED290BA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DBED2856F0, 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 0x000001DBED295520, 16 bytes long.
Data: <ø^)íÛ > F8 5E 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DBED295930, 16 bytes long.
Data: <Ð^)íÛ > D0 5E 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DBED28F950, 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 0x000001DBED294E90, 16 bytes long.
Data: <¨^)íÛ > A8 5E 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
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Data: < ^)íÛ > 80 5E 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DBED295890, 16 bytes long.
Data: <X^)íÛ > 58 5E 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DBED295B60, 16 bytes long.
Data: <0^)íÛ > 30 5E 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DBED294A90, 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 0x000001DBED294EE0, 16 bytes long.
Data: < ³'íÛ > 18 B3 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DBED28FEF0, 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 0x000001DBED2950C0, 16 bytes long.
Data: <ð²'íÛ > F0 B2 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DBED2953E0, 16 bytes long.
Data: <Ȳ'íÛ > C8 B2 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DBED2951B0, 16 bytes long.
Data: < ²'íÛ > A0 B2 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DBED295980, 16 bytes long.
Data: <x²'íÛ > 78 B2 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DBED295390, 16 bytes long.
Data: <P²'íÛ > 50 B2 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DBED295340, 16 bytes long.
Data: <(²'íÛ > 28 B2 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DBED28F7D0, 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 0x000001DBED295070, 16 bytes long.
Data: < ²'íÛ > 00 B2 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DBED27B200, 320 bytes long.
Data: <pP)íÛ Ð÷(íÛ > 70 50 29 ED DB 01 00 00 D0 F7 28 ED DB 01 00 00
{273} normal block at 0x000001DBED295160, 16 bytes long.
Data: < ^)íÛ > 10 5E 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DBED2957A0, 16 bytes long.
Data: <è])íÛ > E8 5D 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DBED28F530, 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 0x000001DBED294CB0, 16 bytes long.
Data: <À])íÛ > C0 5D 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DBED28F1D0, 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: < ])íÛ > 08 5D 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DBED295020, 16 bytes long.
Data: <à\)íÛ > E0 5C 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DBED295750, 16 bytes long.
Data: <¸\)íÛ > B8 5C 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DBED295250, 16 bytes long.
Data: < \)íÛ > 90 5C 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DBED2954D0, 16 bytes long.
Data: <h\)íÛ > 68 5C 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DBED295200, 16 bytes long.
Data: <@\)íÛ > 40 5C 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DBED2959D0, 16 bytes long.
Data: < K)íÛ > 00 4B 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DBED294B00, 40 bytes long.
Data: <ÐY)íÛ ðœôîÛ > D0 59 29 ED DB 01 00 00 F0 9C F4 EE DB 01 00 00
{259} normal block at 0x000001DBED294F30, 16 bytes long.
Data: < \)íÛ > 20 5C 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DBED2957F0, 16 bytes long.
Data: <ø[)íÛ > F8 5B 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DBED28FE30, 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 0x000001DBED295840, 16 bytes long.
Data: <Ð[)íÛ > D0 5B 29 ED DB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001DBED295BD0, 992 bytes long.
Data: <@X)íÛ 0þ(íÛ > 40 58 29 ED DB 01 00 00 30 FE 28 ED DB 01 00 00
{91} normal block at 0x000001DBED28F170, 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 0x000001DBED289AE0, 16 bytes long.
Data: < Ú'íÛ > A0 DA 27 ED DB 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001DBED27DAA0, 40 bytes long.
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{68} normal block at 0x000001DBED289E00, 16 bytes long.
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{67} normal block at 0x000001DBED28A080, 16 bytes long.
Data: <@é ö > 40 E9 99 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DBED289E50, 16 bytes long.
Data: <øW– ö > F8 57 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DBED28A580, 16 bytes long.
Data: <ØW– ö > D8 57 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DBED28A850, 16 bytes long.
Data: <P – ö > 50 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DBED289B30, 16 bytes long.
Data: <0 – ö > 30 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DBED28A3F0, 16 bytes long.
Data: <à – ö > E0 02 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DBED289D10, 16 bytes long.
Data: < – ö > 10 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DBED28A670, 16 bytes long.
Data: <p – ö > 70 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DBED289BD0, 16 bytes long.
Data: < À” ö > 18 C0 94 13 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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