Task 38637110
| Name | tnks2_A02_A18_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND7556_0 |
| Workunit | 31585185 |
| Created | 29 Apr 2026, 14:18:35 UTC |
| Sent | 29 Apr 2026, 14:22:22 UTC |
| Report deadline | 4 May 2026, 14:22:22 UTC |
| Received | 29 Apr 2026, 15:31:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629236 |
| Run time | 6 min 16 sec |
| CPU time | 6 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 454.13 MB |
| Peak swap size | 4.96 GB |
| Peak disk usage | 3.49 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>
17:23:02 (39340): wrapper (7.9.26016): starting
17:23:02 (39340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
17:23:04 (39340): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:23:04 (39340): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
17:29:57 (39340): C:/Windows/system32/cmd.exe exited; CPU time 376.406250
17:29:57 (39340): app exit status: 0x16
17:29:57 (39340): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 7179024 bytes.
Dumping objects ->
{3835279} normal block at 0x000001C0C67E1580, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x000001C0C67E1510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000001C0C67E0C50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835246} normal block at 0x000001C0C67E08D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001C0C67E0BE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835204} normal block at 0x000001C0C688C5D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x000001C0C6932650, 85 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) : {3835190} normal block at 0x000001C0C4DC6C30, 8 bytes long.
Data: < ØÄÀ > 00 00 D8 C4 C0 01 00 00
{3834561} normal block at 0x000001C0C6932330, 85 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 0x000001C0C4DC6F00, 8 bytes long.
Data: <°Z ÆÀ > B0 5A 81 C6 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C0C4DD2550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C0C4DBB0D0, 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 0x000001C0C4DD4170, 16 bytes long.
Data: <øGÝÄÀ > F8 47 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C0C4DD3B30, 16 bytes long.
Data: <ÐGÝÄÀ > D0 47 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C0C4DCD470, 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 0x000001C0C4DD35E0, 16 bytes long.
Data: <¨GÝÄÀ > A8 47 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C0C4DD3F90, 16 bytes long.
Data: < GÝÄÀ > 80 47 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C0C4DD4210, 16 bytes long.
Data: <XGÝÄÀ > 58 47 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C0C4DD41C0, 16 bytes long.
Data: <0GÝÄÀ > 30 47 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C0C4DCB800, 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 0x000001C0C4DD3F40, 16 bytes long.
Data: < ]ÛÄÀ > 98 5D DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C0C4DCD170, 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 0x000001C0C4DD3A90, 16 bytes long.
Data: <p]ÛÄÀ > 70 5D DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C0C4DD3EF0, 16 bytes long.
Data: <H]ÛÄÀ > 48 5D DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C0C4DD3EA0, 16 bytes long.
Data: < ]ÛÄÀ > 20 5D DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C0C4DD3450, 16 bytes long.
Data: <ø\ÛÄÀ > F8 5C DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C0C4DD3810, 16 bytes long.
Data: <Ð\ÛÄÀ > D0 5C DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C0C4DD3E00, 16 bytes long.
Data: <¨\ÛÄÀ > A8 5C DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C0C4DCD830, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{273} normal block at 0x000001C0C4DD4120, 16 bytes long.
Data: < \ÛÄÀ > 80 5C DB C4 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C0C4DB5C80, 320 bytes long.
Data: < AÝÄÀ 0ØÜÄÀ > 20 41 DD C4 C0 01 00 00 30 D8 DC C4 C0 01 00 00
{271} normal block at 0x000001C0C4DD4080, 16 bytes long.
Data: < GÝÄÀ > 10 47 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C0C4DD3D60, 16 bytes long.
Data: <èFÝÄÀ > E8 46 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C0C4DCCC90, 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 0x000001C0C4DD3AE0, 16 bytes long.
Data: <ÀFÝÄÀ > C0 46 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C0C4DCD1D0, 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 0x000001C0C4DD3400, 16 bytes long.
Data: < FÝÄÀ > 08 46 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C0C4DD3C70, 16 bytes long.
Data: <àEÝÄÀ > E0 45 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C0C4DD40D0, 16 bytes long.
Data: <¸EÝÄÀ > B8 45 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C0C4DD3360, 16 bytes long.
Data: < EÝÄÀ > 90 45 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C0C4DD3C20, 16 bytes long.
Data: <hEÝÄÀ > 68 45 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C0C4DD39F0, 16 bytes long.
Data: <@EÝÄÀ > 40 45 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C0C4DD3720, 16 bytes long.
Data: <0ºÜÄÀ > 30 BA DC C4 C0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C0C4DCBA30, 40 bytes long.
Data: < 7ÝÄÀ ÐÅ ÆÀ > 20 37 DD C4 C0 01 00 00 D0 C5 88 C6 C0 01 00 00
{257} normal block at 0x000001C0C4DD38B0, 16 bytes long.
Data: < EÝÄÀ > 20 45 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C0C4DD3DB0, 16 bytes long.
Data: <øDÝÄÀ > F8 44 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C0C4DCCDB0, 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 0x000001C0C4DD3D10, 16 bytes long.
Data: <ÐDÝÄÀ > D0 44 DD C4 C0 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C0C4DD44D0, 992 bytes long.
Data: < =ÝÄÀ °ÍÜÄÀ > 10 3D DD C4 C0 01 00 00 B0 CD DC C4 C0 01 00 00
{89} normal block at 0x000001C0C4DCCE10, 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 0x000001C0C4DC7360, 16 bytes long.
Data: < ·ÜÄÀ > 90 B7 DC C4 C0 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001C0C4DCB790, 40 bytes long.
Data: <`sÜÄÀ ÎÜÄÀ > 60 73 DC C4 C0 01 00 00 10 CE DC C4 C0 01 00 00
{66} normal block at 0x000001C0C4DC6B90, 16 bytes long.
Data: < ê èö > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C0C4DC6E10, 16 bytes long.
Data: <@é èö > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C0C4DC6B40, 16 bytes long.
Data: <øW èö > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C0C4DC6870, 16 bytes long.
Data: <ØW èö > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C0C4DC6820, 16 bytes long.
Data: <P èö > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C0C4DC7090, 16 bytes long.
Data: <0 èö > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C0C4DC6AA0, 16 bytes long.
Data: <à èö > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C0C4DC67D0, 16 bytes long.
Data: < èö > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C0C4DC6780, 16 bytes long.
Data: <p èö > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C0C4DC6690, 16 bytes long.
Data: < À èö > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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