Task 38643069
| Name | shp2_A20_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9611_0 |
| Workunit | 31589687 |
| Created | 7 May 2026, 10:41:59 UTC |
| Sent | 7 May 2026, 10:42:04 UTC |
| Report deadline | 12 May 2026, 10:42:04 UTC |
| Received | 7 May 2026, 18:32:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649517 |
| Run time | 1 hours 38 min 31 sec |
| CPU time | 1 hours 35 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,015.27 MB |
| Peak swap size | 10.33 GB |
| Peak disk usage | 2.83 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:37:06 (21168): wrapper (7.9.26016): starting
15:37:06 (21168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
15:37:07 (21168): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:37:07 (21168): 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) : {3835140} normal block at 0x000001F1FCB1E1C0, 8 bytes long.
Data: < > 00 00 AB FC F1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833986} normal block at 0x000001F1FE7EBAB0, 1080 bytes long.
Data: < > F4 10 01 00 CD CD CD CD B4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001F1FCB18910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:49:06 (57204): wrapper (7.9.26016): starting
16:49:07 (57204): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x000001F5A5FF85C0, 8 bytes long.
Data: < > 00 00 F7 A5 F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000001F5A5FF9950, 1080 bytes long.
Data: < X > F0 9A 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
16:59:45 (69196): wrapper (7.9.26016): starting
16:59:45 (69196): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x000001A5104D8750, 8 bytes long.
Data: < > 00 00 97 10 A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000001A5104D9950, 1080 bytes long.
Data: <( L > 28 07 01 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
18:01:26 (60196): wrapper (7.9.26016): starting
18:01:26 (60196): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x000001981FEBA5B0, 8 bytes long.
Data: < > 00 00 E2 1F 98 01 00 00
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000001981FEBA8A0, 1080 bytes long.
Data: <D > 44 1B 01 00 CD CD CD CD B4 00 00 00 00 00 00 00
Object dump complete.
18:52:43 (43676): wrapper (7.9.26016): starting
18:52:43 (43676): 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\0\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\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
20:31:13 (43676): C:/Windows/system32/cmd.exe exited; CPU time 5743.656250
20:31:13 (43676): app exit status: 0x16
20:31:13 (43676): 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: 159398468 bytes.
Dumping objects ->
{1560} normal block at 0x000001C3440B8B50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x000001C3440B8990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x000001C3440B8450, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1527} normal block at 0x000001C3440B8920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1516} normal block at 0x000001C3440B8AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1485} normal block at 0x000001C3440B9BD0, 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) : {1472} normal block at 0x000001C3440BA5B0, 8 bytes long.
Data: < HD > 00 00 48 44 C3 01 00 00
{319} normal block at 0x000001C3440BA7E0, 8 bytes long.
Data: < D > B0 B2 0B 44 C3 01 00 00
{310} normal block at 0x000001C3440AB680, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{309} normal block at 0x000001C3440BA290, 16 bytes long.
Data: < D > B8 B1 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001C3440BA1A0, 16 bytes long.
Data: < D > 90 B1 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001C3440B4250, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{306} normal block at 0x000001C3440BA0B0, 16 bytes long.
Data: <h D > 68 B1 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001C3440BA060, 16 bytes long.
Data: <@ D > 40 B1 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001C3440BA650, 16 bytes long.
Data: < D > 18 B1 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001C3440BA010, 16 bytes long.
Data: < D > F0 B0 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001C3440B8610, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{301} normal block at 0x000001C3440B9F70, 16 bytes long.
Data: <h D > 68 9D 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C3440B3890, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{299} normal block at 0x000001C3440BAB50, 16 bytes long.
Data: <@ D > 40 9D 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C3440BACE0, 16 bytes long.
Data: < D > 18 9D 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C3440B9F20, 16 bytes long.
Data: < D > F0 9C 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C3440BAAB0, 16 bytes long.
Data: < D > C8 9C 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C3440BA1F0, 16 bytes long.
Data: < D > A0 9C 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C3440BA150, 16 bytes long.
Data: <x D > 78 9C 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C3440B37D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x000001C3440BABA0, 16 bytes long.
Data: <P D > 50 9C 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C3440B9C50, 320 bytes long.
Data: < D 7 D > A0 AB 0B 44 C3 01 00 00 D0 37 0B 44 C3 01 00 00
{289} normal block at 0x000001C3440BA100, 16 bytes long.
Data: < D > D0 B0 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C3440BA970, 16 bytes long.
Data: < D > A8 B0 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C3440B3650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{286} normal block at 0x000001C3440BA9C0, 16 bytes long.
Data: < D > 80 B0 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C3440B3770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{284} normal block at 0x000001C3440BAB00, 16 bytes long.
Data: < D > C8 AF 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C3440B9FC0, 16 bytes long.
Data: < D > A0 AF 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C3440BAD80, 16 bytes long.
Data: <x D > 78 AF 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C3440BA830, 16 bytes long.
Data: <P D > 50 AF 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C3440BAC90, 16 bytes long.
Data: <( D > 28 AF 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C3440BA740, 16 bytes long.
Data: < D > 00 AF 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C3440BAC40, 16 bytes long.
Data: <p D > 70 8A 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C3440B8A70, 40 bytes long.
Data: <@ D D > 40 AC 0B 44 C3 01 00 00 D0 9B 0B 44 C3 01 00 00
{275} normal block at 0x000001C3440BAA10, 16 bytes long.
Data: < D > E0 AE 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C3440BA3D0, 16 bytes long.
Data: < D > B8 AE 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C3440B41F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{272} normal block at 0x000001C3440BADD0, 16 bytes long.
Data: < D > 90 AE 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C3440BAE90, 992 bytes long.
Data: < D A D > D0 AD 0B 44 C3 01 00 00 F0 41 0B 44 C3 01 00 00
{107} normal block at 0x000001C3440B39B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{106} normal block at 0x000001C3440AF1E0, 16 bytes long.
Data: < D > 00 8A 0B 44 C3 01 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001C3440B8A00, 40 bytes long.
Data: < D 9 D > E0 F1 0A 44 C3 01 00 00 B0 39 0B 44 C3 01 00 00
{84} normal block at 0x000001C3440AF690, 16 bytes long.
Data: < > 80 EA 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001C3440AF820, 16 bytes long.
Data: <@ > 40 E9 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001C3440AF140, 16 bytes long.
Data: < W~ > F8 57 7E 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001C3440AF0F0, 16 bytes long.
Data: < W~ > D8 57 7E 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001C3440AF000, 16 bytes long.
Data: <P ~ > 50 04 7E 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001C3440AF640, 16 bytes long.
Data: <0 ~ > 30 04 7E 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001C3440AFF50, 16 bytes long.
Data: < ~ > E0 02 7E 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001C3440AFC30, 16 bytes long.
Data: < ~ > 10 04 7E 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C3440AF8C0, 16 bytes long.
Data: <p ~ > 70 04 7E 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C3440AF0A0, 16 bytes long.
Data: < | > 18 C0 7C 11 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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