Task 38644312
| Name | shp2_A10_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0819_7 |
| Workunit | 31589641 |
| Created | 8 May 2026, 12:14:31 UTC |
| Sent | 8 May 2026, 12:14:35 UTC |
| Report deadline | 13 May 2026, 12:14:35 UTC |
| Received | 8 May 2026, 12:33:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 547066 |
| Run time | 2 min 16 sec |
| CPU time | 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 34,721.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 833.46 MB |
| Peak swap size | 10.00 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:31:06 (3896): wrapper (7.9.26016): starting
12:31:06 (3896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
12:31:08 (3896): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:31:08 (3896): 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
12:32:16 (3896): C:/Windows/system32/cmd.exe exited; CPU time 47.625000
12:32:16 (3896): app exit status: 0x16
12:32:16 (3896): 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: 1064939 bytes.
Dumping objects ->
{3835467} normal block at 0x000001CC9A193210, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835456} normal block at 0x000001CC9A192D40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835445} normal block at 0x000001CC9A192CD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835434} normal block at 0x000001CC9A192C60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835423} normal block at 0x000001CC9A192720, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835392} normal block at 0x000001CC9BE4CD90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835381} normal block at 0x000001CC9BE5A6C0, 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) : {3835378} normal block at 0x000001CC9A191640, 8 bytes long.
Data: < ³›Ì > 00 00 B3 9B CC 01 00 00
{3834666} normal block at 0x000001CC9BE5A980, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833995} normal block at 0x000001CC9A1910A0, 8 bytes long.
Data: <0Üé›Ì > 30 DC E9 9B CC 01 00 00
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001CC9A1842D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001CC9A17ACA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{313} normal block at 0x000001CC9A191820, 16 bytes long.
Data: <8# šÌ > 38 23 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001CC9A1910F0, 16 bytes long.
Data: < # šÌ > 10 23 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001CC9A18F800, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{310} normal block at 0x000001CC9A1911E0, 16 bytes long.
Data: <è" šÌ > E8 22 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001CC9A191D70, 16 bytes long.
Data: <À" šÌ > C0 22 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001CC9A1917D0, 16 bytes long.
Data: < " šÌ > 98 22 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001CC9A191D20, 16 bytes long.
Data: <p" šÌ > 70 22 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001CC9A1926B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{305} normal block at 0x000001CC9A191FA0, 16 bytes long.
Data: <øÆ šÌ > F8 C6 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001CC9A18ED20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{303} normal block at 0x000001CC9A191C80, 16 bytes long.
Data: <ÐÆ šÌ > D0 C6 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001CC9A191F00, 16 bytes long.
Data: <¨Æ šÌ > A8 C6 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001CC9A1912D0, 16 bytes long.
Data: < Æ šÌ > 80 C6 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001CC9A1914B0, 16 bytes long.
Data: <XÆ šÌ > 58 C6 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CC9A191C30, 16 bytes long.
Data: <0Æ šÌ > 30 C6 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CC9A191960, 16 bytes long.
Data: < Æ šÌ > 08 C6 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CC9A18EFC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{295} normal block at 0x000001CC9A191BE0, 16 bytes long.
Data: <àÅ šÌ > E0 C5 17 9A CC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CC9A17C5E0, 320 bytes long.
Data: <à šÌ Àï šÌ > E0 1B 19 9A CC 01 00 00 C0 EF 18 9A CC 01 00 00
{293} normal block at 0x000001CC9A191B40, 16 bytes long.
Data: <P" šÌ > 50 22 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CC9A191DC0, 16 bytes long.
Data: <(" šÌ > 28 22 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CC9A18EF60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{290} normal block at 0x000001CC9A191A00, 16 bytes long.
Data: < " šÌ > 00 22 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CC9A18ECC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{288} normal block at 0x000001CC9A191460, 16 bytes long.
Data: <H! šÌ > 48 21 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CC9A191410, 16 bytes long.
Data: < ! šÌ > 20 21 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CC9A191500, 16 bytes long.
Data: <ø šÌ > F8 20 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CC9A191CD0, 16 bytes long.
Data: <Ð šÌ > D0 20 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CC9A191870, 16 bytes long.
Data: <¨ šÌ > A8 20 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CC9A191370, 16 bytes long.
Data: < šÌ > 80 20 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CC9A1918C0, 16 bytes long.
Data: <P) šÌ > 50 29 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CC9A192950, 40 bytes long.
Data: <À šÌ Íä›Ì > C0 18 19 9A CC 01 00 00 90 CD E4 9B CC 01 00 00
{279} normal block at 0x000001CC9A191050, 16 bytes long.
Data: <` šÌ > 60 20 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CC9A191730, 16 bytes long.
Data: <8 šÌ > 38 20 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CC9A18F860, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{276} normal block at 0x000001CC9A191690, 16 bytes long.
Data: < šÌ > 10 20 19 9A CC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CC9A192010, 992 bytes long.
Data: < šÌ `ø šÌ > 90 16 19 9A CC 01 00 00 60 F8 18 9A CC 01 00 00
{111} normal block at 0x000001CC9A18F3E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{110} normal block at 0x000001CC9A17D6D0, 16 bytes long.
Data: <0å šÌ > 30 E5 18 9A CC 01 00 00 00 00 00 00 00 00 00 00
{109} normal block at 0x000001CC9A18E530, 40 bytes long.
Data: <ÐÖ šÌ àó šÌ > D0 D6 17 9A CC 01 00 00 E0 F3 18 9A CC 01 00 00
{88} normal block at 0x000001CC9A17D4F0, 16 bytes long.
Data: < êȨö > 80 EA C8 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001CC9A17CFF0, 16 bytes long.
Data: <@éȨö > 40 E9 C8 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001CC9A17CCD0, 16 bytes long.
Data: <øWŨö > F8 57 C5 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001CC9A17D400, 16 bytes long.
Data: <ØWŨö > D8 57 C5 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001CC9A17D770, 16 bytes long.
Data: <P Ũö > 50 04 C5 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001CC9A17CF50, 16 bytes long.
Data: <0 Ũö > 30 04 C5 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001CC9A17CC80, 16 bytes long.
Data: <à Ũö > E0 02 C5 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001CC9A17CC30, 16 bytes long.
Data: < Ũö > 10 04 C5 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001CC9A17D680, 16 bytes long.
Data: <p Ũö > 70 04 C5 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001CC9A17D810, 16 bytes long.
Data: < Àèö > 18 C0 C3 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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