Task 38643720
| Name | shp2_A03_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6938_4 |
| Workunit | 31589599 |
| Created | 7 May 2026, 18:01:52 UTC |
| Sent | 7 May 2026, 18:02:02 UTC |
| Report deadline | 12 May 2026, 18:02:02 UTC |
| Received | 7 May 2026, 18:19:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650215 |
| Run time | 7 min 7 sec |
| CPU time | 6 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,990.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.20 MB |
| Peak swap size | 10.05 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:11:23 (10820): wrapper (7.9.26016): starting
20:11:23 (10820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
20:11:25 (10820): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:11:25 (10820): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
20:17:54 (10820): C:/Windows/system32/cmd.exe exited; CPU time 381.296875
20:17:54 (10820): app exit status: 0x16
20:17:54 (10820): 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: 5951465 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835519} normal block at 0x0000023CE6BA0610, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x0000023CE6BA0300, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835497} normal block at 0x0000023CE6BA0140, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835486} normal block at 0x0000023CE4DF04B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835455} normal block at 0x0000023CE6C14180, 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) : {3835442} normal block at 0x0000023CE4DEDE50, 8 bytes long.
Data: < 1å< > 00 00 31 E5 3C 02 00 00
{3833967} normal block at 0x0000023CE4DEDEA0, 8 bytes long.
Data: <àGÇæ< > E0 47 C7 E6 3C 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023CE4DE16E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023CE4DE1930, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <àfßä< > E0 66 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023CE4DF1430, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <¸fßä< > B8 66 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023CE4DF5600, 16 bytes long.
Data: < fßä< > 90 66 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023CE4DF5560, 16 bytes long.
Data: <hfßä< > 68 66 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023CE4DF58D0, 16 bytes long.
Data: <@fßä< > 40 66 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023CE4DF0520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000023CE4DF56F0, 16 bytes long.
Data: < óÝä< > 08 F3 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023CE4DF1610, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000023CE4DF54C0, 16 bytes long.
Data: <àòÝä< > E0 F2 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023CE4DF5970, 16 bytes long.
Data: <¸òÝä< > B8 F2 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023CE4DF56A0, 16 bytes long.
Data: < òÝä< > 90 F2 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023CE4DF6280, 16 bytes long.
Data: <hòÝä< > 68 F2 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023CE4DF5830, 16 bytes long.
Data: <@òÝä< > 40 F2 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023CE4DF6140, 16 bytes long.
Data: < òÝä< > 18 F2 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023CE4DF13D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000023CE4DF5EC0, 16 bytes long.
Data: <ðñÝä< > F0 F1 DD E4 3C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023CE4DDF1F0, 320 bytes long.
Data: <À^ßä< Ð ßä< > C0 5E DF E4 3C 02 00 00 D0 13 DF E4 3C 02 00 00
{279} normal block at 0x0000023CE4DF5AB0, 16 bytes long.
Data: < fßä< > 20 66 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023CE4DF59C0, 16 bytes long.
Data: <øeßä< > F8 65 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023CE4DF18B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000023CE4DF5BF0, 16 bytes long.
Data: <Ðeßä< > D0 65 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023CE4DF1370, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000023CE4DF5B00, 16 bytes long.
Data: < eßä< > 18 65 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023CE4DF5A60, 16 bytes long.
Data: <ðdßä< > F0 64 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023CE4DF57E0, 16 bytes long.
Data: <Èdßä< > C8 64 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023CE4DF5510, 16 bytes long.
Data: < dßä< > A0 64 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023CE4DF61E0, 16 bytes long.
Data: <xdßä< > 78 64 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023CE4DF5470, 16 bytes long.
Data: <Pdßä< > 50 64 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023CE4DF5420, 16 bytes long.
Data: < ßä< > 80 02 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023CE4DF0280, 40 bytes long.
Data: < Tßä< AÁæ< > 20 54 DF E4 3C 02 00 00 80 41 C1 E6 3C 02 00 00
{265} normal block at 0x0000023CE4DF6370, 16 bytes long.
Data: <0dßä< > 30 64 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023CE4DF62D0, 16 bytes long.
Data: < dßä< > 08 64 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023CE4DF16D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000023CE4DF60F0, 16 bytes long.
Data: <àcßä< > E0 63 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023CE4DF63E0, 992 bytes long.
Data: <ð`ßä< Ð ßä< > F0 60 DF E4 3C 02 00 00 D0 16 DF E4 3C 02 00 00
{97} normal block at 0x0000023CE4DF0B30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000023CE4DEDE00, 16 bytes long.
Data: <` ßä< > 60 03 DF E4 3C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000023CE4DF0360, 40 bytes long.
Data: < ÞÞä< 0 ßä< > 00 DE DE E4 3C 02 00 00 30 0B DF E4 3C 02 00 00
{74} normal block at 0x0000023CE4DED900, 16 bytes long.
Data: < ê© ö > 80 EA A9 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023CE4DEDD10, 16 bytes long.
Data: <@é© ö > 40 E9 A9 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023CE4DED680, 16 bytes long.
Data: <øW¦ ö > F8 57 A6 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023CE4DED630, 16 bytes long.
Data: <ØW¦ ö > D8 57 A6 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023CE4DED810, 16 bytes long.
Data: <P ¦ ö > 50 04 A6 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023CE4DED450, 16 bytes long.
Data: <0 ¦ ö > 30 04 A6 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023CE4DEDF40, 16 bytes long.
Data: <à ¦ ö > E0 02 A6 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023CE4DED4F0, 16 bytes long.
Data: < ¦ ö > 10 04 A6 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023CE4DEDBD0, 16 bytes long.
Data: <p ¦ ö > 70 04 A6 00 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023CE4DED540, 16 bytes long.
Data: < À¤ ö > 18 C0 A4 00 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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