Task 38643830
| Name | shp2_A20_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0211_6 |
| Workunit | 31589699 |
| Created | 7 May 2026, 20:17:02 UTC |
| Sent | 7 May 2026, 20:17:07 UTC |
| Report deadline | 12 May 2026, 20:17:07 UTC |
| Received | 8 May 2026, 8:48:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640055 |
| Run time | 1 min 48 sec |
| CPU time | 1 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,386.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 769.35 MB |
| Peak swap size | 11.63 GB |
| Peak disk usage | 2.83 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:56:11 (19128): wrapper (7.9.26016): starting
08:56:11 (19128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
08:56:12 (19128): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:56:12 (19128): 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\1\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\1\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) : {3835106} normal block at 0x00000194442EFB40, 8 bytes long.
Data: < 'D > 00 00 27 44 94 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000194460D4970, 1080 bytes long.
Data: < \ > DC 0D 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000194442E5DF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:51:32 (22924): wrapper (7.9.26016): starting
09:51:32 (22924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001DD5A695860, 8 bytes long.
Data: < Z > 00 00 C2 5A DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001DD5A6969C0, 1080 bytes long.
Data: < K L > 00 4B 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
10:10:20 (14164): wrapper (7.9.26016): starting
10:10:20 (14164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001B61ACF5EF0, 8 bytes long.
Data: < > 00 00 20 1B B6 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001B61ACF69C0, 1080 bytes long.
Data: <pZ L > 70 5A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
10:44:49 (8060): wrapper (7.9.26016): starting
10:44:49 (8060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
10:46:35 (8060): C:/Windows/system32/cmd.exe exited; CPU time 80.984375
10:46:35 (8060): app exit status: 0x16
10:46:35 (8060): 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: 1395066 bytes.
Dumping objects ->
{1541} normal block at 0x00000269C7BE4B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x00000269C7BE4EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x00000269C7BE4B90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x00000269C7BE4A40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x00000269C7BE49D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x00000269C7BCFD20, 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) : {1453} normal block at 0x00000269C7BE5EF0, 8 bytes long.
Data: < i > 00 00 B9 C7 69 02 00 00
{304} normal block at 0x00000269C7BE63F0, 8 bytes long.
Data: < i i > C0 69 BE C7 69 02 00 00
{295} normal block at 0x00000269C7BD7670, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000269C7BE6260, 16 bytes long.
Data: < h i > C8 68 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000269C7BE5680, 16 bytes long.
Data: < h i > A0 68 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000269C7BE1540, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000269C7BE59F0, 16 bytes long.
Data: <xh i > 78 68 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000269C7BE5D10, 16 bytes long.
Data: <Ph i > 50 68 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000269C7BE6350, 16 bytes long.
Data: <(h i > 28 68 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000269C7BE5A90, 16 bytes long.
Data: < h i > 00 68 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000269C7BE4D50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000269C7BE6300, 16 bytes long.
Data: < i > B8 EC BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000269C7BE16C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000269C7BE5E50, 16 bytes long.
Data: < i > 90 EC BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000269C7BE59A0, 16 bytes long.
Data: <h i > 68 EC BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000269C7BE5C20, 16 bytes long.
Data: <@ i > 40 EC BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000269C7BE5A40, 16 bytes long.
Data: < i > 18 EC BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000269C7BE63A0, 16 bytes long.
Data: < i > F0 EB BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000269C7BE57C0, 16 bytes long.
Data: < i > C8 EB BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000269C7BE14E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000269C7BE62B0, 16 bytes long.
Data: < i > A0 EB BC C7 69 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000269C7BCEBA0, 320 bytes long.
Data: < b i i > B0 62 BE C7 69 02 00 00 E0 14 BE C7 69 02 00 00
{274} normal block at 0x00000269C7BE5900, 16 bytes long.
Data: < g i > E0 67 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000269C7BE5C70, 16 bytes long.
Data: < g i > B8 67 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000269C7BE1420, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000269C7BE5FE0, 16 bytes long.
Data: < g i > 90 67 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000269C7BE10C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000269C7BE5BD0, 16 bytes long.
Data: < f i > D8 66 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000269C7BE5EA0, 16 bytes long.
Data: < f i > B0 66 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000269C7BE5630, 16 bytes long.
Data: < f i > 88 66 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000269C7BE5B30, 16 bytes long.
Data: <`f i > 60 66 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000269C7BE5B80, 16 bytes long.
Data: <8f i > 38 66 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000269C7BE6440, 16 bytes long.
Data: < f i > 10 66 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000269C7BE5860, 16 bytes long.
Data: <0N i > 30 4E BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000269C7BE4E30, 40 bytes long.
Data: <`X i i > 60 58 BE C7 69 02 00 00 20 FD BC C7 69 02 00 00
{260} normal block at 0x00000269C7BE6210, 16 bytes long.
Data: < e i > F0 65 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000269C7BE60D0, 16 bytes long.
Data: < e i > C8 65 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000269C7BE1780, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000269C7BE55E0, 16 bytes long.
Data: < e i > A0 65 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000269C7BE65A0, 992 bytes long.
Data: < U i i > E0 55 BE C7 69 02 00 00 80 17 BE C7 69 02 00 00
{92} normal block at 0x00000269C7BE0D00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000269C7BE0770, 16 bytes long.
Data: < H i > F0 48 BE C7 69 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000269C7BE48F0, 40 bytes long.
Data: <p i i > 70 07 BE C7 69 02 00 00 00 0D BE C7 69 02 00 00
{69} normal block at 0x00000269C7BDFBE0, 16 bytes long.
Data: < w > 80 EA 77 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000269C7BDFF00, 16 bytes long.
Data: <@ w > 40 E9 77 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000269C7BE0590, 16 bytes long.
Data: < Wt > F8 57 74 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000269C7BE0040, 16 bytes long.
Data: < Wt > D8 57 74 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000269C7BDFEB0, 16 bytes long.
Data: <P t > 50 04 74 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000269C7BE0680, 16 bytes long.
Data: <0 t > 30 04 74 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000269C7BE0310, 16 bytes long.
Data: < t > E0 02 74 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000269C7BE0180, 16 bytes long.
Data: < t > 10 04 74 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000269C7BE0540, 16 bytes long.
Data: <p t > 70 04 74 FD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000269C7BDF870, 16 bytes long.
Data: < r > 18 C0 72 FD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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