Task 38643811
| Name | shp2_A21_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3729_6 |
| Workunit | 31589732 |
| Created | 7 May 2026, 19:52:01 UTC |
| Sent | 7 May 2026, 19:52:14 UTC |
| Report deadline | 12 May 2026, 19:52:14 UTC |
| Received | 7 May 2026, 19:56:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 464555 |
| Run time | 2 min 13 sec |
| CPU time | 1 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,120.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.98 MB |
| Peak swap size | 6.97 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:53:19 (10244): wrapper (7.9.26016): starting
21:53:19 (10244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
21:53:21 (10244): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:21 (10244): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\2\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
21:54:34 (10244): C:/Windows/system32/cmd.exe exited; CPU time 63.437500
21:54:34 (10244): app exit status: 0x16
21:54:34 (10244): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 1004783 bytes.
Dumping objects ->
{3835240} normal block at 0x0000016620921610, 48 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835229} normal block at 0x0000016620921450, 48 bytes long.
Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835218} normal block at 0x0000016620921220, 48 bytes long.
Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F
{3835207} normal block at 0x00000166209211B0, 48 bytes long.
Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835196} normal block at 0x0000016620920E30, 48 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835165} normal block at 0x00000166209CC3D0, 64 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835154} normal block at 0x00000166209246A0, 160 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) : {3835151} normal block at 0x000001661ED96D80, 8 bytes long.
Data: < x f > 00 00 78 20 66 01 00 00
{3834548} normal block at 0x00000166209245C0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001661ED97500, 8 bytes long.
Data: <  • f > A0 1F 95 20 66 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001661EDA1C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001661ED86260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001661EDA31C0, 16 bytes long.
Data: <(AÚ f > 28 41 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001661EDA30D0, 16 bytes long.
Data: < AÚ f > 00 41 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001661ED9C8D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001661EDA3080, 16 bytes long.
Data: <Ø@Ú f > D8 40 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001661EDA3030, 16 bytes long.
Data: <°@Ú f > B0 40 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001661EDA2F40, 16 bytes long.
Data: < @Ú f > 88 40 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001661EDA2EA0, 16 bytes long.
Data: <`@Ú f > 60 40 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001661ED9E100, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001661EDA2E50, 16 bytes long.
Data: <øaØ f > F8 61 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001661ED9C7B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001661EDA3210, 16 bytes long.
Data: <ÐaØ f > D0 61 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001661EDA2E00, 16 bytes long.
Data: <¨aØ f > A8 61 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001661EDA32B0, 16 bytes long.
Data: < aØ f > 80 61 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001661EDA2DB0, 16 bytes long.
Data: <XaØ f > 58 61 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001661EDA2D60, 16 bytes long.
Data: <0aØ f > 30 61 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001661EDA2D10, 16 bytes long.
Data: < aØ f > 08 61 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001661ED9BBB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001661EDA3800, 16 bytes long.
Data: <à`Ø f > E0 60 D8 1E 66 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001661ED860E0, 320 bytes long.
Data: < 8Ú f °»Ù f > 00 38 DA 1E 66 01 00 00 B0 BB D9 1E 66 01 00 00
{271} normal block at 0x000001661EDA2B30, 16 bytes long.
Data: <@@Ú f > 40 40 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001661EDA2CC0, 16 bytes long.
Data: < @Ú f > 18 40 DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001661ED9C690, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001661EDA2A90, 16 bytes long.
Data: <ð?Ú f > F0 3F DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001661ED9C750, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001661EDA38F0, 16 bytes long.
Data: <8?Ú f > 38 3F DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001661EDA3990, 16 bytes long.
Data: < ?Ú f > 10 3F DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001661EDA2FE0, 16 bytes long.
Data: <è>Ú f > E8 3E DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001661EDA2AE0, 16 bytes long.
Data: <À>Ú f > C0 3E DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001661EDA33A0, 16 bytes long.
Data: < >Ú f > 98 3E DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001661EDA2C70, 16 bytes long.
Data: <p>Ú f > 70 3E DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001661EDA2C20, 16 bytes long.
Data: <PâÙ f > 50 E2 D9 1E 66 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001661ED9E250, 40 bytes long.
Data: < ,Ú f ÐÃœ f > 20 2C DA 1E 66 01 00 00 D0 C3 9C 20 66 01 00 00
{257} normal block at 0x000001661EDA3760, 16 bytes long.
Data: <P>Ú f > 50 3E DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001661EDA2B80, 16 bytes long.
Data: <(>Ú f > 28 3E DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001661ED9C1B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001661EDA3710, 16 bytes long.
Data: < >Ú f > 00 3E DA 1E 66 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001661EDA3E00, 992 bytes long.
Data: < 7Ú f °ÁÙ f > 10 37 DA 1E 66 01 00 00 B0 C1 D9 1E 66 01 00 00
{89} normal block at 0x000001661ED9C570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001661ED97320, 16 bytes long.
Data: < àÙ f > 90 E0 D9 1E 66 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001661ED9E090, 40 bytes long.
Data: < sÙ f pÅÙ f > 20 73 D9 1E 66 01 00 00 70 C5 D9 1E 66 01 00 00
{66} normal block at 0x000001661ED972D0, 16 bytes long.
Data: < ê° ÷ > 80 EA B0 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001661ED96F60, 16 bytes long.
Data: <@é° ÷ > 40 E9 B0 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001661ED96C90, 16 bytes long.
Data: <øW­ ÷ > F8 57 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001661ED96C40, 16 bytes long.
Data: <ØW­ ÷ > D8 57 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001661ED97870, 16 bytes long.
Data: <P ­ ÷ > 50 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001661ED96F10, 16 bytes long.
Data: <0 ­ ÷ > 30 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001661ED97B90, 16 bytes long.
Data: <à ­ ÷ > E0 02 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001661ED97820, 16 bytes long.
Data: < ­ ÷ > 10 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001661ED97AA0, 16 bytes long.
Data: <p ­ ÷ > 70 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001661ED97140, 16 bytes long.
Data: < À« ÷ > 18 C0 AB 1D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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