Task 38627309
| Name | cdk8_A16_A31_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5384_0 |
| Workunit | 31577308 |
| Created | 24 Apr 2026, 11:42:34 UTC |
| Sent | 24 Apr 2026, 12:01:01 UTC |
| Report deadline | 29 Apr 2026, 12:01:01 UTC |
| Received | 24 Apr 2026, 13:33:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652013 |
| Run time | 59 min 18 sec |
| CPU time | 55 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,783.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 909.62 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 2.82 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>
13:32:29 (2368): wrapper (7.9.26016): starting
13:32:29 (2368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
13:32:31 (2368): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:32:31 (2368): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
14:31:04 (2368): C:/Windows/system32/cmd.exe exited; CPU time 3335.312500
14:31:04 (2368): app exit status: 0x16
14:31:04 (2368): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 81028533 bytes.
Dumping objects ->
{3835576} normal block at 0x000001EA24EFCD60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835565} normal block at 0x000001EA24EFC900, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x000001EA24EFCCF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835543} normal block at 0x000001EA23285650, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835532} normal block at 0x000001EA23285420, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835501} normal block at 0x000001EA24F45040, 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) : {3835488} normal block at 0x000001EA2327D460, 8 bytes long.
Data: < s#ê > 00 00 73 23 EA 01 00 00
{3833961} normal block at 0x000001EA2327DD70, 8 bytes long.
Data: <ðÚ&#ê > F0 DA 26 23 EA 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EA232708E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EA23271BF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001EA23286650, 16 bytes long.
Data: <(k(#ê > 28 6B 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EA23285840, 16 bytes long.
Data: < k(#ê > 00 6B 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EA23280C20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001EA23286600, 16 bytes long.
Data: <Øj(#ê > D8 6A 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EA23286060, 16 bytes long.
Data: <°j(#ê > B0 6A 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EA23285890, 16 bytes long.
Data: < j(#ê > 88 6A 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EA232859D0, 16 bytes long.
Data: <`j(#ê > 60 6A 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EA23285030, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001EA23285A70, 16 bytes long.
Data: < ù&#ê > 88 F9 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EA23280DA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001EA23285930, 16 bytes long.
Data: <`ù&#ê > 60 F9 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EA232866F0, 16 bytes long.
Data: <8ù&#ê > 38 F9 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EA23285CA0, 16 bytes long.
Data: < ù&#ê > 10 F9 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EA232862E0, 16 bytes long.
Data: <èø&#ê > E8 F8 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EA232865B0, 16 bytes long.
Data: <Àø&#ê > C0 F8 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EA232858E0, 16 bytes long.
Data: < ø&#ê > 98 F8 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EA23281160, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001EA23285DE0, 16 bytes long.
Data: <pø&#ê > 70 F8 26 23 EA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EA2326F870, 320 bytes long.
Data: <à](#ê ` (#ê > E0 5D 28 23 EA 01 00 00 60 11 28 23 EA 01 00 00
{276} normal block at 0x000001EA23286010, 16 bytes long.
Data: <@j(#ê > 40 6A 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EA23285AC0, 16 bytes long.
Data: < j(#ê > 18 6A 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EA23281A60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001EA23285FC0, 16 bytes long.
Data: <ði(#ê > F0 69 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EA23280EC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001EA23286560, 16 bytes long.
Data: <8i(#ê > 38 69 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EA23285F70, 16 bytes long.
Data: < i(#ê > 10 69 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EA23285C50, 16 bytes long.
Data: <èh(#ê > E8 68 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EA23286290, 16 bytes long.
Data: <Àh(#ê > C0 68 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EA23286470, 16 bytes long.
Data: < h(#ê > 98 68 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EA23286510, 16 bytes long.
Data: <ph(#ê > 70 68 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EA23285ED0, 16 bytes long.
Data: <ÀV(#ê > C0 56 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EA232856C0, 40 bytes long.
Data: <Ð^(#ê @Pô$ê > D0 5E 28 23 EA 01 00 00 40 50 F4 24 EA 01 00 00
{262} normal block at 0x000001EA23285D90, 16 bytes long.
Data: <Ph(#ê > 50 68 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EA23286330, 16 bytes long.
Data: <(h(#ê > 28 68 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EA23281100, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001EA232866A0, 16 bytes long.
Data: < h(#ê > 00 68 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EA23286800, 992 bytes long.
Data: < f(#ê (#ê > A0 66 28 23 EA 01 00 00 00 11 28 23 EA 01 00 00
{94} normal block at 0x000001EA23281820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001EA2327D6E0, 16 bytes long.
Data: <ðQ(#ê > F0 51 28 23 EA 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001EA232851F0, 40 bytes long.
Data: <àÖ'#ê (#ê > E0 D6 27 23 EA 01 00 00 20 18 28 23 EA 01 00 00
{71} normal block at 0x000001EA2327D780, 16 bytes long.
Data: < ꧉÷ > 80 EA A7 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EA2327D8C0, 16 bytes long.
Data: <@駉÷ > 40 E9 A7 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EA2327D1E0, 16 bytes long.
Data: <øW¤‰÷ > F8 57 A4 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EA2327DFA0, 16 bytes long.
Data: <ØW¤‰÷ > D8 57 A4 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EA2327DD20, 16 bytes long.
Data: <P ¤‰÷ > 50 04 A4 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EA2327D550, 16 bytes long.
Data: <0 ¤‰÷ > 30 04 A4 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EA2327D640, 16 bytes long.
Data: <à ¤‰÷ > E0 02 A4 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EA2327DA00, 16 bytes long.
Data: < ¤‰÷ > 10 04 A4 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EA2327DF50, 16 bytes long.
Data: <p ¤‰÷ > 70 04 A4 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EA2327D410, 16 bytes long.
Data: < À¢‰÷ > 18 C0 A2 89 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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