Task 38644174
| Name | shp2_A26_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6734_1 |
| Workunit | 31589765 |
| Created | 8 May 2026, 6:44:07 UTC |
| Sent | 8 May 2026, 6:44:12 UTC |
| Report deadline | 13 May 2026, 6:44:12 UTC |
| Received | 8 May 2026, 7:14:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631977 |
| Run time | 28 min 13 sec |
| CPU time | 26 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,963.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.85 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 2.81 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>
08:45:02 (171512): wrapper (7.9.26016): starting
08:45:02 (171512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
08:45:04 (171512): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:45:04 (171512): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
09:12:28 (171512): C:/Windows/system32/cmd.exe exited; CPU time 1611.265625
09:12:28 (171512): app exit status: 0x16
09:12:28 (171512): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 29160341 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
{3835596} normal block at 0x000001628491D1C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835585} normal block at 0x0000016282CE4D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835574} normal block at 0x0000016282CE4CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x0000016282CE4BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835532} normal block at 0x00000162849689A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835521} normal block at 0x0000016282D4A270, 140 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) : {3835518} normal block at 0x0000016282CDEE90, 8 bytes long.
Data: < ƒb > 00 00 11 83 62 01 00 00
{3834718} normal block at 0x0000016282D4A820, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000016282CDF660, 8 bytes long.
Data: < <œ„b > 20 3C 9C 84 62 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016282CE1180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000016282CD5DB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <ðg΂b > F0 67 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
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Data: < g΂b > A0 67 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
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Data: <xg΂b > 78 67 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016282CE5B70, 16 bytes long.
Data: <Pg΂b > 50 67 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016282CE4E60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000016282CE5620, 16 bytes long.
Data: <hèÍ‚b > 68 E8 CD 82 62 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016282CDFC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000016282CE5760, 16 bytes long.
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{283} normal block at 0x0000016282CE6480, 16 bytes long.
Data: < èÍ‚b > 18 E8 CD 82 62 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016282CE5710, 16 bytes long.
Data: <ðçÍ‚b > F0 E7 CD 82 62 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016282CE5C10, 16 bytes long.
Data: <ÈçÍ‚b > C8 E7 CD 82 62 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016282CE5BC0, 16 bytes long.
Data: < çÍ‚b > A0 E7 CD 82 62 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016282CE59E0, 16 bytes long.
Data: <xçÍ‚b > 78 E7 CD 82 62 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016282CE0650, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000016282CE6160, 16 bytes long.
Data: <PçÍ‚b > 50 E7 CD 82 62 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016282CDE750, 320 bytes long.
Data: <`a΂b P ΂b > 60 61 CE 82 62 01 00 00 50 06 CE 82 62 01 00 00
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Data: <0g΂b > 30 67 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016282CE5AD0, 16 bytes long.
Data: < g΂b > 08 67 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016282CE07D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000016282CE6110, 16 bytes long.
Data: <àf΂b > E0 66 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016282CDFC30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000016282CE55D0, 16 bytes long.
Data: <(f΂b > 28 66 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016282CE5580, 16 bytes long.
Data: < f΂b > 00 66 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
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Data: <Øe΂b > D8 65 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016282CE6070, 16 bytes long.
Data: <°e΂b > B0 65 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016282CE56C0, 16 bytes long.
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{263} normal block at 0x0000016282CE6200, 16 bytes long.
Data: <ÐN΂b > D0 4E CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016282CE4ED0, 40 bytes long.
Data: < b΂b  ‰–„b > 00 62 CE 82 62 01 00 00 A0 89 96 84 62 01 00 00
{261} normal block at 0x0000016282CE63E0, 16 bytes long.
Data: <@e΂b > 40 65 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016282CE5530, 16 bytes long.
Data: < e΂b > 18 65 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016282CE08F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000016282CE6020, 16 bytes long.
Data: <ðd΂b > F0 64 CE 82 62 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016282CE64F0, 992 bytes long.
Data: < `΂b ð ΂b > 20 60 CE 82 62 01 00 00 F0 08 CE 82 62 01 00 00
{93} normal block at 0x0000016282CE05F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000016282CDF890, 16 bytes long.
Data: < ïÌ‚b > 10 EF CC 82 62 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000016282CCEF10, 40 bytes long.
Data: < øÍ‚b ð ΂b > 90 F8 CD 82 62 01 00 00 F0 05 CE 82 62 01 00 00
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Data: < ê8F÷ > 80 EA 38 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016282CDF6B0, 16 bytes long.
Data: <@é8F÷ > 40 E9 38 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016282CDED00, 16 bytes long.
Data: <øW5F÷ > F8 57 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016282CDF200, 16 bytes long.
Data: <ØW5F÷ > D8 57 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016282CDEFD0, 16 bytes long.
Data: <P 5F÷ > 50 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016282CDEE40, 16 bytes long.
Data: <0 5F÷ > 30 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016282CDF1B0, 16 bytes long.
Data: <à 5F÷ > E0 02 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016282CDECB0, 16 bytes long.
Data: < 5F÷ > 10 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016282CDEF80, 16 bytes long.
Data: <p 5F÷ > 70 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016282CDED50, 16 bytes long.
Data: < À3F÷ > 18 C0 33 46 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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