Task 38643793
| Name | shp2_A20_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5168_5 |
| Workunit | 31589689 |
| Created | 7 May 2026, 19:27:25 UTC |
| Sent | 7 May 2026, 19:27:35 UTC |
| Report deadline | 12 May 2026, 19:27:35 UTC |
| Received | 8 May 2026, 14:31:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 620057 |
| Run time | 5 min 56 sec |
| CPU time | 4 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,160.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 717.18 MB |
| Peak swap size | 5.31 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
K�ytt�j�rjestelm� ei voi suorittaa ohjelmaa (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:29:03 (14568): wrapper (7.9.26016): starting
22:29:03 (14568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
22:29:05 (14568): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:29:05 (14568): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835093} normal block at 0x00000206B3C3B640, 8 bytes long.
Data: < M > 00 00 4D B5 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x00000206B3C69AF0, 1080 bytes long.
Data: < > 08 11 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000206B3C2F6F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:25:55 (1856): wrapper (7.9.26016): starting
17:25:55 (1856): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
17:30:22 (1856): C:/Windows/system32/cmd.exe exited; CPU time 252.671875
17:30:22 (1856): app exit status: 0x16
17:30:22 (1856): 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: 4558160 bytes.
Dumping objects ->
{1535} normal block at 0x000001F4301910F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1524} normal block at 0x000001F430191470, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1513} normal block at 0x000001F4301914E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1502} normal block at 0x000001F430191400, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1491} normal block at 0x000001F4301911D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1460} normal block at 0x000001F43017EF40, 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) : {1446} normal block at 0x000001F430191D70, 8 bytes long.
Data: < 1 > 00 00 AC 31 F4 01 00 00
{298} normal block at 0x000001F430192720, 8 bytes long.
Data: <02 0 > 30 32 19 30 F4 01 00 00
{289} normal block at 0x000001F43017A480, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001F430191F00, 16 bytes long.
Data: <81 0 > 38 31 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F430192130, 16 bytes long.
Data: < 1 0 > 10 31 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F43018C930, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001F430191AA0, 16 bytes long.
Data: < 0 0 > E8 30 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F430192900, 16 bytes long.
Data: < 0 0 > C0 30 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F4301920E0, 16 bytes long.
Data: < 0 0 > 98 30 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F430191CD0, 16 bytes long.
Data: <p0 0 > 70 30 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F430191080, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001F430191F50, 16 bytes long.
Data: < 0 > 18 A8 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F43018D6B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001F430192400, 16 bytes long.
Data: < 0 > F0 A7 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F4301923B0, 16 bytes long.
Data: < 0 > C8 A7 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F430192090, 16 bytes long.
Data: < 0 > A0 A7 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F4301928B0, 16 bytes long.
Data: <x 0 > 78 A7 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F430191BE0, 16 bytes long.
Data: <P 0 > 50 A7 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F430192040, 16 bytes long.
Data: <( 0 > 28 A7 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F43018D3B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001F430192770, 16 bytes long.
Data: < 0 > 00 A7 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F43017A700, 320 bytes long.
Data: <p' 0 0 > 70 27 19 30 F4 01 00 00 B0 D3 18 30 F4 01 00 00
{268} normal block at 0x000001F430192630, 16 bytes long.
Data: <P0 0 > 50 30 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F4301927C0, 16 bytes long.
Data: <(0 0 > 28 30 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F43018CCF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001F430192220, 16 bytes long.
Data: < 0 0 > 00 30 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F43018D770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001F430191FA0, 16 bytes long.
Data: <H/ 0 > 48 2F 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F430191A50, 16 bytes long.
Data: < / 0 > 20 2F 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F430191DC0, 16 bytes long.
Data: < . 0 > F8 2E 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F430191C80, 16 bytes long.
Data: < . 0 > D0 2E 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F430191EB0, 16 bytes long.
Data: < . 0 > A8 2E 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F430192270, 16 bytes long.
Data: < . 0 > 80 2E 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F430191D20, 16 bytes long.
Data: < 0 > C0 15 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F4301915C0, 40 bytes long.
Data: < 0 @ 0 > 20 1D 19 30 F4 01 00 00 40 EF 17 30 F4 01 00 00
{254} normal block at 0x000001F430191FF0, 16 bytes long.
Data: <`. 0 > 60 2E 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F4301925E0, 16 bytes long.
Data: <8. 0 > 38 2E 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F43018CBD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001F430192360, 16 bytes long.
Data: < . 0 > 10 2E 19 30 F4 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001F430192E10, 992 bytes long.
Data: <`# 0 0 > 60 23 19 30 F4 01 00 00 D0 CB 18 30 F4 01 00 00
{86} normal block at 0x000001F43018CC30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001F4301896C0, 16 bytes long.
Data: < 0 > 00 B5 17 30 F4 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001F43017B500, 40 bytes long.
Data: < 0 0 0 > C0 96 18 30 F4 01 00 00 30 CC 18 30 F4 01 00 00
{63} normal block at 0x000001F430189620, 16 bytes long.
Data: < ,D > 80 EA 2C 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F43018A340, 16 bytes long.
Data: <@ ,D > 40 E9 2C 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F430189E90, 16 bytes long.
Data: < W)D > F8 57 29 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F43018A070, 16 bytes long.
Data: < W)D > D8 57 29 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F4301893F0, 16 bytes long.
Data: <P )D > 50 04 29 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F430189AD0, 16 bytes long.
Data: <0 )D > 30 04 29 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F43018A2F0, 16 bytes long.
Data: < )D > E0 02 29 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F430189CB0, 16 bytes long.
Data: < )D > 10 04 29 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F430189A80, 16 bytes long.
Data: <p )D > 70 04 29 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001F4301899E0, 16 bytes long.
Data: < 'D > 18 C0 27 44 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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