Task 38640420
| Name | tnks2_A26_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND5771_7 |
| Workunit | 31585341 |
| Created | 1 May 2026, 13:42:29 UTC |
| Sent | 1 May 2026, 13:42:38 UTC |
| Report deadline | 6 May 2026, 13:42:38 UTC |
| Received | 2 May 2026, 6:39:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651977 |
| Run time | 1 min 47 sec |
| CPU time | 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 497.74 MB |
| Peak swap size | 12.85 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:37:49 (41108): wrapper (7.9.26016): starting
08:37:49 (41108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
08:37:50 (41108): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:37:50 (41108): 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\004\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:\BOINC\004\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:\BOINC\004\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\BOINC\004\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\BOINC\004\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\BOINC\004\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\BOINC\004\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\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
08:38:40 (41108): C:/Windows/system32/cmd.exe exited; CPU time 30.546875
08:38:40 (41108): app exit status: 0x16
08:38:40 (41108): 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: 1715677 bytes.
Dumping objects ->
{3835245} normal block at 0x000001ABBC8C60B0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835234} normal block at 0x000001ABBE6F1350, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835223} normal block at 0x000001ABBE6F0A50, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835212} normal block at 0x000001ABBE6F0B70, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835201} normal block at 0x000001ABBE6F1290, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835170} normal block at 0x000001ABBC8C6510, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835159} normal block at 0x000001ABBC90DFD0, 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) : {3835156} normal block at 0x000001ABBC8BD180, 8 bytes long.
Data: < Û¼« > 00 00 DB BC AB 01 00 00
{3834543} normal block at 0x000001ABBC90E8C0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001ABBC8BD720, 8 bytes long.
Data: < ÕŠ¼« > 00 D5 8A BC AB 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001ABBC8B08F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ABBC8B1B90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001ABBC8C4A50, 16 bytes long.
Data: < ^Œ¼« > 18 5E 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ABBC8C5400, 16 bytes long.
Data: <ð]Œ¼« > F0 5D 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ABBC8C10B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000001ABBC8C4F50, 16 bytes long.
Data: <È]Œ¼« > C8 5D 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ABBC8C51D0, 16 bytes long.
Data: < ]Œ¼« > A0 5D 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ABBC8C4E10, 16 bytes long.
Data: <x]Œ¼« > 78 5D 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ABBC8C4D70, 16 bytes long.
Data: <P]Œ¼« > 50 5D 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ABBC8C5FD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001ABBC8C5360, 16 bytes long.
Data: <8 ‹¼« > 38 05 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ABBC8C07B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001ABBC8C4C30, 16 bytes long.
Data: < ‹¼« > 10 05 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ABBC8C4A00, 16 bytes long.
Data: <è ‹¼« > E8 04 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ABBC8C5540, 16 bytes long.
Data: <À ‹¼« > C0 04 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ABBC8C49B0, 16 bytes long.
Data: < ‹¼« > 98 04 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ABBC8C48C0, 16 bytes long.
Data: <p ‹¼« > 70 04 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ABBC8C52C0, 16 bytes long.
Data: <H ‹¼« > 48 04 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ABBC8C1290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001ABBC8C4960, 16 bytes long.
Data: < ‹¼« > 20 04 8B BC AB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ABBC8B0420, 320 bytes long.
Data: <`IŒ¼« Œ¼« > 60 49 8C BC AB 01 00 00 90 12 8C BC AB 01 00 00
{266} normal block at 0x000001ABBC8C4910, 16 bytes long.
Data: <0]Œ¼« > 30 5D 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ABBC8C4CD0, 16 bytes long.
Data: < ]Œ¼« > 08 5D 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ABBC8C0750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001ABBC8C54F0, 16 bytes long.
Data: <à\Œ¼« > E0 5C 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ABBC8C0C90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001ABBC8C5450, 16 bytes long.
Data: <(\Œ¼« > 28 5C 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ABBC8C5130, 16 bytes long.
Data: < \Œ¼« > 00 5C 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ABBC8C5630, 16 bytes long.
Data: <Ø[Œ¼« > D8 5B 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ABBC8C5590, 16 bytes long.
Data: <°[Œ¼« > B0 5B 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ABBC8C4C80, 16 bytes long.
Data: < [Œ¼« > 88 5B 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ABBC8C4B40, 16 bytes long.
Data: <`[Œ¼« > 60 5B 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001ABBC8C54A0, 16 bytes long.
Data: < ⊼« > 80 E2 8A BC AB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001ABBC8AE280, 40 bytes long.
Data: < TŒ¼« eŒ¼« > A0 54 8C BC AB 01 00 00 10 65 8C BC AB 01 00 00
{252} normal block at 0x000001ABBC8C4F00, 16 bytes long.
Data: <@[Œ¼« > 40 5B 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001ABBC8C4820, 16 bytes long.
Data: < [Œ¼« > 18 5B 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001ABBC8C05D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001ABBC8C5090, 16 bytes long.
Data: <ðZŒ¼« > F0 5A 8C BC AB 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001ABBC8C5AF0, 992 bytes long.
Data: < PŒ¼« Ð Œ¼« > 90 50 8C BC AB 01 00 00 D0 05 8C BC AB 01 00 00
{84} normal block at 0x000001ABBC8C0A50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001ABBC8BD9A0, 16 bytes long.
Data: <0ÚŠ¼« > 30 DA 8A BC AB 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001ABBC8ADA30, 40 bytes long.
Data: < Ù‹¼« P Œ¼« > A0 D9 8B BC AB 01 00 00 50 0A 8C BC AB 01 00 00
{61} normal block at 0x000001ABBC8BD590, 16 bytes long.
Data: < êŒ+ö > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ABBC8BCF00, 16 bytes long.
Data: <@éŒ+ö > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001ABBC8BD130, 16 bytes long.
Data: <øW‰+ö > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001ABBC8BD310, 16 bytes long.
Data: <ØW‰+ö > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001ABBC8BD040, 16 bytes long.
Data: <P ‰+ö > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001ABBC8BD4A0, 16 bytes long.
Data: <0 ‰+ö > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001ABBC8BD950, 16 bytes long.
Data: <à ‰+ö > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001ABBC8BCFF0, 16 bytes long.
Data: < ‰+ö > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001ABBC8BD400, 16 bytes long.
Data: <p ‰+ö > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001ABBC8BD2C0, 16 bytes long.
Data: < À‡+ö > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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