Task 38609207
| Name | MCL1_A09_A40_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND6720_0 |
| Workunit | 31562326 |
| Created | 14 Apr 2026, 21:47:46 UTC |
| Sent | 14 Apr 2026, 21:48:13 UTC |
| Report deadline | 19 Apr 2026, 21:48:13 UTC |
| Received | 14 Apr 2026, 23:50:49 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 40 min 13 sec |
| CPU time | 1 hours 34 min 17 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 | 476.33 MB |
| Peak swap size | 9.52 GB |
| Peak disk usage | 2.90 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>
00:04:19 (71784): wrapper (7.9.26016): starting
00:04:19 (71784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
00:04:20 (71784): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:04:20 (71784): 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) : {3835138} normal block at 0x000002B704D7EBC0, 8 bytes long.
Data: < > 00 00 D0 04 B7 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x000002B70695E5A0, 1080 bytes long.
Data: <p ` > 70 EA 00 00 CD CD CD CD 60 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000002B704D7A7D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:48:45 (23628): wrapper (7.9.26016): starting
01:48:45 (23628): 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
01:49:06 (23628): C:/Windows/system32/cmd.exe exited; CPU time 19.593750
01:49:06 (23628): app exit status: 0x16
01:49:06 (23628): 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: 776746 bytes.
Dumping objects ->
{1559} normal block at 0x000001C711A761E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x000001C711A76090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001C711A76170, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1526} normal block at 0x000001C711A76020, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000001C711A75F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1484} normal block at 0x000001C711A61400, 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) : {1471} normal block at 0x000001C711A77D70, 8 bytes long.
Data: < > 00 00 A1 11 C7 01 00 00
{318} normal block at 0x000001C711A78900, 8 bytes long.
Data: <p > 70 8F A7 11 C7 01 00 00
{309} normal block at 0x000001C711A690F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x000001C711A77BE0, 16 bytes long.
Data: <x > 78 8E A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001C711A78680, 16 bytes long.
Data: <P > 50 8E A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001C711A71B50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x000001C711A77B90, 16 bytes long.
Data: <( > 28 8E A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001C711A78720, 16 bytes long.
Data: < > 00 8E A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001C711A780E0, 16 bytes long.
Data: < > D8 8D A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001C711A78090, 16 bytes long.
Data: < > B0 8D A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C711A762C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x000001C711A78040, 16 bytes long.
Data: <h > 68 06 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C711A71AF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x000001C711A77FF0, 16 bytes long.
Data: <@ > 40 06 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C711A789A0, 16 bytes long.
Data: < > 18 06 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C711A78860, 16 bytes long.
Data: < > F0 05 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C711A77FA0, 16 bytes long.
Data: < > C8 05 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C711A785E0, 16 bytes long.
Data: < > A0 05 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C711A78950, 16 bytes long.
Data: <x > 78 05 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C711A70FB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x000001C711A788B0, 16 bytes long.
Data: <P > 50 05 A6 11 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C711A60550, 320 bytes long.
Data: < > B0 88 A7 11 C7 01 00 00 B0 0F A7 11 C7 01 00 00
{288} normal block at 0x000001C711A77F50, 16 bytes long.
Data: < > 90 8D A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C711A78270, 16 bytes long.
Data: <h > 68 8D A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C711A71310, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x000001C711A77C80, 16 bytes long.
Data: <@ > 40 8D A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C711A71550, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x000001C711A77F00, 16 bytes long.
Data: < > 88 8C A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C711A77EB0, 16 bytes long.
Data: <` > 60 8C A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C711A78A90, 16 bytes long.
Data: <8 > 38 8C A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C711A77E10, 16 bytes long.
Data: < > 10 8C A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C711A78AE0, 16 bytes long.
Data: < > E8 8B A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C711A78310, 16 bytes long.
Data: < > C0 8B A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C711A78450, 16 bytes long.
Data: <Pb > 50 62 A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C711A76250, 40 bytes long.
Data: <P > 50 84 A7 11 C7 01 00 00 00 14 A6 11 C7 01 00 00
{274} normal block at 0x000001C711A77CD0, 16 bytes long.
Data: < > A0 8B A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C711A78400, 16 bytes long.
Data: <x > 78 8B A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C711A70EF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x000001C711A78360, 16 bytes long.
Data: <P > 50 8B A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C711A78B50, 992 bytes long.
Data: <` > 60 83 A7 11 C7 01 00 00 F0 0E A7 11 C7 01 00 00
{106} normal block at 0x000001C711A713D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x000001C711A6D700, 16 bytes long.
Data: < a > 00 61 A7 11 C7 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001C711A76100, 40 bytes long.
Data: < > 00 D7 A6 11 C7 01 00 00 D0 13 A7 11 C7 01 00 00
{83} normal block at 0x000001C711A6CD00, 16 bytes long.
Data: < T > 80 EA 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001C711A6CBC0, 16 bytes long.
Data: <@ T > 40 E9 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001C711A6D1B0, 16 bytes long.
Data: < W T > F8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001C711A6CB70, 16 bytes long.
Data: < W T > D8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001C711A6D160, 16 bytes long.
Data: <P T > 50 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001C711A6CAD0, 16 bytes long.
Data: <0 T > 30 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001C711A6D430, 16 bytes long.
Data: < T > E0 02 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C711A6CDA0, 16 bytes long.
Data: < T > 10 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C711A6CB20, 16 bytes long.
Data: <p T > 70 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C711A6D5C0, 16 bytes long.
Data: < T > 18 C0 05 54 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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