Task 38644613
| Name | shp2_A16_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9848_8 |
| Workunit | 31589669 |
| Created | 9 May 2026, 1:16:45 UTC |
| Sent | 9 May 2026, 1:16:47 UTC |
| Report deadline | 14 May 2026, 1:16:47 UTC |
| Received | 9 May 2026, 6:39:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652185 |
| Run time | 16 min 54 sec |
| CPU time | 16 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 110,986.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 902.76 MB |
| Peak swap size | 7.34 GB |
| Peak disk usage | 3.33 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>
08:23:16 (20676): wrapper (7.9.26016): starting
08:23:16 (20676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
08:23:18 (20676): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:18 (20676): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
08:39:21 (20676): C:/Windows/system32/cmd.exe exited; CPU time 968.437500
08:39:21 (20676): app exit status: 0x16
08:39:21 (20676): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 bytes in 8 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: 14705323 bytes.
Dumping objects ->
{3835231} normal block at 0x000001F156968950, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x000001F1569693D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x000001F156968D40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835198} normal block at 0x000001F156968A30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x000001F156969360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835156} normal block at 0x000001F158609340, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835145} normal block at 0x000001F15699D8F0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835142} normal block at 0x000001F15693BBE0, 8 bytes long.
Data: < ÊVñ > 00 00 CA 56 F1 01 00 00
{3834545} normal block at 0x000001F15699DA90, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001F15693B910, 8 bytes long.
Data: < Ú’Vñ > A0 DA 92 56 F1 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F1569370C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F15692F860, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001F156946080, 16 bytes long.
Data: <Xe”Vñ > 58 65 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F156945EF0, 16 bytes long.
Data: <0e”Vñ > 30 65 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F156940FE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001F1569453B0, 16 bytes long.
Data: < e”Vñ > 08 65 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F156945BD0, 16 bytes long.
Data: <àd”Vñ > E0 64 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F1569461C0, 16 bytes long.
Data: <¸d”Vñ > B8 64 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F156945950, 16 bytes long.
Data: < d”Vñ > 90 64 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F156943B60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001F1569454F0, 16 bytes long.
Data: < Ÿ“Vñ > 08 9F 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F1569409E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001F156945770, 16 bytes long.
Data: <àž“Vñ > E0 9E 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F156945720, 16 bytes long.
Data: <¸ž“Vñ > B8 9E 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F156945CC0, 16 bytes long.
Data: < ž“Vñ > 90 9E 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F156945810, 16 bytes long.
Data: <hž“Vñ > 68 9E 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F156945EA0, 16 bytes long.
Data: <@ž“Vñ > 40 9E 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F1569454A0, 16 bytes long.
Data: < ž“Vñ > 18 9E 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F156940800, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F156945B80, 16 bytes long.
Data: <ð “Vñ > F0 9D 93 56 F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F156939DF0, 320 bytes long.
Data: < [”Vñ ”Vñ > 80 5B 94 56 F1 01 00 00 00 08 94 56 F1 01 00 00
{277} normal block at 0x000001F156946170, 16 bytes long.
Data: <pd”Vñ > 70 64 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F156945D10, 16 bytes long.
Data: <Hd”Vñ > 48 64 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F1569415E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001F1569458B0, 16 bytes long.
Data: < d”Vñ > 20 64 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F1569412E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F156945900, 16 bytes long.
Data: <hc”Vñ > 68 63 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F156945590, 16 bytes long.
Data: <@c”Vñ > 40 63 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F1569456D0, 16 bytes long.
Data: < c”Vñ > 18 63 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F156945680, 16 bytes long.
Data: <ðb”Vñ > F0 62 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F156945C70, 16 bytes long.
Data: <Èb”Vñ > C8 62 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F156945F40, 16 bytes long.
Data: < b”Vñ > A0 62 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F156945AE0, 16 bytes long.
Data: < 6”Vñ > 90 36 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F156943690, 40 bytes long.
Data: <àZ”Vñ @“`Xñ > E0 5A 94 56 F1 01 00 00 40 93 60 58 F1 01 00 00
{263} normal block at 0x000001F156945630, 16 bytes long.
Data: < b”Vñ > 80 62 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F156945540, 16 bytes long.
Data: <Xb”Vñ > 58 62 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F1569410A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F156946120, 16 bytes long.
Data: <0b”Vñ > 30 62 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F156946230, 992 bytes long.
Data: < a”Vñ   ”Vñ > 20 61 94 56 F1 01 00 00 A0 10 94 56 F1 01 00 00
{95} normal block at 0x000001F156941040, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F15693B0F0, 16 bytes long.
Data: <09”Vñ > 30 39 94 56 F1 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F156943930, 40 bytes long.
Data: <ð°“Vñ @ ”Vñ > F0 B0 93 56 F1 01 00 00 40 10 94 56 F1 01 00 00
{72} normal block at 0x000001F15693B870, 16 bytes long.
Data: < êkµö > 80 EA 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F15693B550, 16 bytes long.
Data: <@ékµö > 40 E9 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F15693B4B0, 16 bytes long.
Data: <øWhµö > F8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F15693BA00, 16 bytes long.
Data: <ØWhµö > D8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F15693BAA0, 16 bytes long.
Data: <P hµö > 50 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F15693B050, 16 bytes long.
Data: <0 hµö > 30 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F15693B320, 16 bytes long.
Data: <à hµö > E0 02 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F15693B2D0, 16 bytes long.
Data: < hµö > 10 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F15693BD20, 16 bytes long.
Data: <p hµö > 70 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F15693B690, 16 bytes long.
Data: < Àfµö > 18 C0 66 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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