Task 38627024
| Name | JNK1_RE_A17_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND1867_0 |
| Workunit | 31577064 |
| Created | 24 Apr 2026, 10:40:43 UTC |
| Sent | 24 Apr 2026, 10:46:34 UTC |
| Report deadline | 29 Apr 2026, 10:46:34 UTC |
| Received | 25 Apr 2026, 0:15:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651854 |
| Run time | 1 hours 57 min 19 sec |
| CPU time | 1 hours 57 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,617.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 639.98 MB |
| Peak swap size | 6.79 GB |
| Peak disk usage | 2.98 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:19:26 (23468): wrapper (7.9.26016): starting
00:19:26 (23468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
00:19:28 (23468): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:19:28 (23468): 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
02:14:30 (23468): C:/Windows/system32/cmd.exe exited; CPU time 7039.640625
02:14:30 (23468): app exit status: 0x16
02:14:30 (23468): 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: 86107341 bytes.
Dumping objects ->
{3835364} normal block at 0x000001BACC4CD650, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x000001BACA8351A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835342} normal block at 0x000001BACA834E90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835331} normal block at 0x000001BACA834CD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835320} normal block at 0x000001BACA8352F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835289} normal block at 0x000001BACC518420, 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) : {3835276} normal block at 0x000001BACA82D3B0, 8 bytes long.
Data: < Çʺ > 00 00 C7 CA BA 01 00 00
{3833961} normal block at 0x000001BACA82D180, 8 bytes long.
Data: < ٠ʺ > 20 D9 81 CA BA 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BACA822280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BACA81EA50, 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 0x000001BACA836090, 16 bytes long.
Data: <Xk ʺ > 58 6B 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BACA835FF0, 16 bytes long.
Data: <0k ʺ > 30 6B 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BACA82FFC0, 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 0x000001BACA835DC0, 16 bytes long.
Data: < k ʺ > 08 6B 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BACA835D70, 16 bytes long.
Data: <àj ʺ > E0 6A 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BACA835F50, 16 bytes long.
Data: <¸j ʺ > B8 6A 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BACA8365E0, 16 bytes long.
Data: < j ʺ > 90 6A 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BACA835280, 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 0x000001BACA8363B0, 16 bytes long.
Data: < (‚ʺ > 18 28 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BACA82FEA0, 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 0x000001BACA836540, 16 bytes long.
Data: <ð'‚ʺ > F0 27 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BACA8361D0, 16 bytes long.
Data: <È'‚ʺ > C8 27 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BACA835E10, 16 bytes long.
Data: < '‚ʺ > A0 27 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BACA836450, 16 bytes long.
Data: <x'‚ʺ > 78 27 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BACA8360E0, 16 bytes long.
Data: <P'‚ʺ > 50 27 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BACA8362C0, 16 bytes long.
Data: <('‚ʺ > 28 27 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BACA82F660, 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 0x000001BACA8364A0, 16 bytes long.
Data: < '‚ʺ > 00 27 82 CA BA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BACA822700, 320 bytes long.
Data: < d ʺ `ö‚ʺ > A0 64 83 CA BA 01 00 00 60 F6 82 CA BA 01 00 00
{276} normal block at 0x000001BACA835F00, 16 bytes long.
Data: <pj ʺ > 70 6A 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BACA835E60, 16 bytes long.
Data: <Hj ʺ > 48 6A 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BACA82F600, 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 0x000001BACA835FA0, 16 bytes long.
Data: < j ʺ > 20 6A 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BACA82FD80, 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 0x000001BACA836630, 16 bytes long.
Data: <hi ʺ > 68 69 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BACA835AF0, 16 bytes long.
Data: <@i ʺ > 40 69 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BACA836310, 16 bytes long.
Data: < i ʺ > 18 69 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BACA835960, 16 bytes long.
Data: <ðh ʺ > F0 68 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BACA836770, 16 bytes long.
Data: <Èh ʺ > C8 68 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BACA836180, 16 bytes long.
Data: < h ʺ > A0 68 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BACA835B90, 16 bytes long.
Data: <°M ʺ > B0 4D 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BACA834DB0, 40 bytes long.
Data: < [ ʺ „Q̺ > 90 5B 83 CA BA 01 00 00 20 84 51 CC BA 01 00 00
{262} normal block at 0x000001BACA835D20, 16 bytes long.
Data: < h ʺ > 80 68 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BACA8358C0, 16 bytes long.
Data: <Xh ʺ > 58 68 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BACA830080, 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 0x000001BACA836040, 16 bytes long.
Data: <0h ʺ > 30 68 83 CA BA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BACA836830, 992 bytes long.
Data: <@` ʺ ʺ > 40 60 83 CA BA 01 00 00 80 00 83 CA BA 01 00 00
{94} normal block at 0x000001BACA8300E0, 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 0x000001BACA82D310, 16 bytes long.
Data: < Ô Êº > 80 D4 81 CA BA 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001BACA81D480, 40 bytes long.
Data: < ӂʺ à ʺ > 10 D3 82 CA BA 01 00 00 E0 00 83 CA BA 01 00 00
{71} normal block at 0x000001BACA82D540, 16 bytes long.
Data: < ê 8ö > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BACA82D680, 16 bytes long.
Data: <@é 8ö > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BACA82D450, 16 bytes long.
Data: <øW 8ö > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BACA82D4A0, 16 bytes long.
Data: <ØW 8ö > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BACA82DC20, 16 bytes long.
Data: <P 8ö > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BACA82D4F0, 16 bytes long.
Data: <0 8ö > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BACA82DFE0, 16 bytes long.
Data: <à 8ö > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BACA82D130, 16 bytes long.
Data: < 8ö > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BACA82D2C0, 16 bytes long.
Data: <p 8ö > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BACA82D400, 16 bytes long.
Data: < À 8ö > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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