Task 38639141
| Name | tnks2_A18_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1451_5 |
| Workunit | 31585289 |
| Created | 30 Apr 2026, 15:09:42 UTC |
| Sent | 30 Apr 2026, 15:09:52 UTC |
| Report deadline | 5 May 2026, 15:09:52 UTC |
| Received | 30 Apr 2026, 23:54:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646098 |
| Run time | 5 min 9 sec |
| CPU time | 3 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,610.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 535.18 MB |
| Peak swap size | 8.19 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:49:26 (34548): wrapper (7.9.26016): starting
17:49:26 (34548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
17:49:28 (34548): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:49:28 (34548): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
17:53:14 (34548): C:/Windows/system32/cmd.exe exited; CPU time 186.781250
17:53:14 (34548): app exit status: 0x16
17:53:14 (34548): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 4853857 bytes.
Dumping objects ->
{3835481} normal block at 0x000002704377A5D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x000002704377A410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x0000027043779BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835448} normal block at 0x000002704377A2C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x000002704377A560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835406} normal block at 0x000002704537C540, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835393} normal block at 0x000002704374D2E0, 8 bytes long.
Data: < lCp > 00 00 6C 43 70 02 00 00
{3833959} normal block at 0x000002704374DA10, 8 bytes long.
Data: <àÚsCp > E0 DA 73 43 70 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027043741560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027043741FE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000270437559B0, 16 bytes long.
Data: <HguCp > 48 67 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027043755AA0, 16 bytes long.
Data: < guCp > 20 67 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000270437510B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000270437558C0, 16 bytes long.
Data: <øfuCp > F8 66 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027043756090, 16 bytes long.
Data: <ÐfuCp > D0 66 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027043755730, 16 bytes long.
Data: <¨fuCp > A8 66 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000270437560E0, 16 bytes long.
Data: < fuCp > 80 66 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027043750500, 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 0x0000027043755D20, 16 bytes long.
Data: <xùsCp > 78 F9 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000270437514D0, 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 0x0000027043755F50, 16 bytes long.
Data: <PùsCp > 50 F9 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000270437556E0, 16 bytes long.
Data: <(ùsCp > 28 F9 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000270437555F0, 16 bytes long.
Data: < ùsCp > 00 F9 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027043755690, 16 bytes long.
Data: <ØøsCp > D8 F8 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027043755CD0, 16 bytes long.
Data: <°øsCp > B0 F8 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027043755870, 16 bytes long.
Data: < øsCp > 88 F8 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027043750D50, 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 0x0000027043755A50, 16 bytes long.
Data: <`øsCp > 60 F8 73 43 70 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002704373F860, 320 bytes long.
Data: <PZuCp P uCp > 50 5A 75 43 70 02 00 00 50 0D 75 43 70 02 00 00
{275} normal block at 0x00000270437555A0, 16 bytes long.
Data: <`fuCp > 60 66 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027043755EB0, 16 bytes long.
Data: <8fuCp > 38 66 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027043750FF0, 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 0x0000027043755820, 16 bytes long.
Data: < fuCp > 10 66 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027043750C90, 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 0x0000027043755E10, 16 bytes long.
Data: <XeuCp > 58 65 75 43 70 02 00 00 00 00 00 00 00 00 00 00
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Data: <0euCp > 30 65 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027043755B90, 16 bytes long.
Data: < euCp > 08 65 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027043755550, 16 bytes long.
Data: <àduCp > E0 64 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000270437554B0, 16 bytes long.
Data: <¸duCp > B8 64 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027043755B40, 16 bytes long.
Data: < duCp > 90 64 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027043755460, 16 bytes long.
Data: < uCp > 20 04 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027043750420, 40 bytes long.
Data: <`TuCp @Å7Ep > 60 54 75 43 70 02 00 00 40 C5 37 45 70 02 00 00
{261} normal block at 0x00000270437557D0, 16 bytes long.
Data: <pduCp > 70 64 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027043755640, 16 bytes long.
Data: <HduCp > 48 64 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027043751590, 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 0x00000270437563B0, 16 bytes long.
Data: < duCp > 20 64 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027043756420, 992 bytes long.
Data: <°cuCp uCp > B0 63 75 43 70 02 00 00 90 15 75 43 70 02 00 00
{93} normal block at 0x0000027043750E10, 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 0x000002704374D560, 16 bytes long.
Data: <@ uCp > 40 03 75 43 70 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000027043750340, 40 bytes long.
Data: <`ÕtCp uCp > 60 D5 74 43 70 02 00 00 10 0E 75 43 70 02 00 00
{70} normal block at 0x000002704374D470, 16 bytes long.
Data: < êÓÿö > 80 EA D3 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002704374D290, 16 bytes long.
Data: <@éÓÿö > 40 E9 D3 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002704374D5B0, 16 bytes long.
Data: <øWÐÿö > F8 57 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002704374D420, 16 bytes long.
Data: <ØWÐÿö > D8 57 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002704374DB50, 16 bytes long.
Data: <P Ðÿö > 50 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002704374E000, 16 bytes long.
Data: <0 Ðÿö > 30 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002704374D920, 16 bytes long.
Data: <à Ðÿö > E0 02 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002704374DBF0, 16 bytes long.
Data: < Ðÿö > 10 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002704374D6F0, 16 bytes long.
Data: <p Ðÿö > 70 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002704374DCE0, 16 bytes long.
Data: < ÀÎÿö > 18 C0 CE FF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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