Task 38643978
| Name | shp2_A01_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3316_3 |
| Workunit | 31589589 |
| Created | 8 May 2026, 0:22:02 UTC |
| Sent | 8 May 2026, 0:22:12 UTC |
| Report deadline | 13 May 2026, 0:22:12 UTC |
| Received | 8 May 2026, 3:20:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 1 hours 41 min 59 sec |
| CPU time | 1 hours 41 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 968.68 MB |
| Peak swap size | 13.91 GB |
| Peak disk usage | 3.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:34:17 (24100): wrapper (7.9.26016): starting
20:34:17 (24100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
20:34:19 (24100): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:34:19 (24100): 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 'M:\BOINC\slots\8\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 'M:\BOINC\slots\8\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 "M:\BOINC\slots\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\8\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
22:19:01 (24100): C:/Windows/system32/cmd.exe exited; CPU time 6119.781250
22:19:01 (24100): app exit status: 0x16
22:19:01 (24100): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 116581903 bytes.
Dumping objects ->
{3835618} normal block at 0x0000018CFCC54E30, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x0000018CFEB01C10, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x0000018CFEB01370, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x0000018CFEB01F70, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x0000018CFEB025D0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x0000018CFCC55370, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x0000018CFCCBA690, 140 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) : {3835529} normal block at 0x0000018CFCC4DE00, 8 bytes long.
Data: < ¿üŒ > 00 00 BF FC 8C 01 00 00
{3834729} normal block at 0x0000018CFCCB9E70, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000018CFCC4E210, 8 bytes long.
Data: <Pê þŒ > 50 EA 8D FE 8C 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000018CFCC41200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000018CFCC41FA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000018CFCC55B50, 16 bytes long.
Data: <hkÅüŒ > 68 6B C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018CFCC55B00, 16 bytes long.
Data: <@kÅüŒ > 40 6B C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018CFCC4FD90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000018CFCC55AB0, 16 bytes long.
Data: < kÅüŒ > 18 6B C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018CFCC55A60, 16 bytes long.
Data: <ðjÅüŒ > F0 6A C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018CFCC55D30, 16 bytes long.
Data: <ÈjÅüŒ > C8 6A C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018CFCC561E0, 16 bytes long.
Data: < jÅüŒ > A0 6A C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018CFCC551B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000018CFCC560A0, 16 bytes long.
Data: < ÄüŒ > 18 00 C4 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018CFCC50030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000018CFCC55A10, 16 bytes long.
Data: <ðÿÃüŒ > F0 FF C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018CFCC55C90, 16 bytes long.
Data: <ÈÿÃüŒ > C8 FF C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018CFCC56460, 16 bytes long.
Data: < ÿÃüŒ > A0 FF C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018CFCC56050, 16 bytes long.
Data: <xÿÃüŒ > 78 FF C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018CFCC55CE0, 16 bytes long.
Data: <PÿÃüŒ > 50 FF C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018CFCC55970, 16 bytes long.
Data: <(ÿÃüŒ > 28 FF C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018CFCC4FF10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000018CFCC56000, 16 bytes long.
Data: < ÿÃüŒ > 00 FF C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018CFCC3FF00, 320 bytes long.
Data: < `ÅüŒ ÿÄüŒ > 00 60 C5 FC 8C 01 00 00 10 FF C4 FC 8C 01 00 00
{278} normal block at 0x0000018CFCC56190, 16 bytes long.
Data: < jÅüŒ > 80 6A C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018CFCC56410, 16 bytes long.
Data: <XjÅüŒ > 58 6A C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018CFCC4FEB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000018CFCC55920, 16 bytes long.
Data: <0jÅüŒ > 30 6A C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018CFCC4F6D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000018CFCC56690, 16 bytes long.
Data: <xiÅüŒ > 78 69 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018CFCC558D0, 16 bytes long.
Data: <PiÅüŒ > 50 69 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018CFCC566E0, 16 bytes long.
Data: <(iÅüŒ > 28 69 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018CFCC56640, 16 bytes long.
Data: < iÅüŒ > 00 69 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018CFCC55E20, 16 bytes long.
Data: <ØhÅüŒ > D8 68 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018CFCC55BA0, 16 bytes long.
Data: <°hÅüŒ > B0 68 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018CFCC55880, 16 bytes long.
Data: <àLÅüŒ > E0 4C C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018CFCC54CE0, 40 bytes long.
Data: < XÅüŒ pSÅüŒ > 80 58 C5 FC 8C 01 00 00 70 53 C5 FC 8C 01 00 00
{264} normal block at 0x0000018CFCC56320, 16 bytes long.
Data: < hÅüŒ > 90 68 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018CFCC567D0, 16 bytes long.
Data: <hhÅüŒ > 68 68 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018CFCC4F790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000018CFCC55BF0, 16 bytes long.
Data: <@hÅüŒ > 40 68 C5 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018CFCC56840, 992 bytes long.
Data: <ð[ÅüŒ ÷ÄüŒ > F0 5B C5 FC 8C 01 00 00 90 F7 C4 FC 8C 01 00 00
{96} normal block at 0x0000018CFCC501B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000018CFCC4DDB0, 16 bytes long.
Data: < åÃüŒ > 20 E5 C3 FC 8C 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000018CFCC3E520, 40 bytes long.
Data: <°ÝÄüŒ ° ÅüŒ > B0 DD C4 FC 8C 01 00 00 B0 01 C5 FC 8C 01 00 00
{73} normal block at 0x0000018CFCC4DD10, 16 bytes long.
Data: < ê2`ö > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018CFCC4D8B0, 16 bytes long.
Data: <@é2`ö > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018CFCC4E030, 16 bytes long.
Data: <øW/`ö > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018CFCC4DCC0, 16 bytes long.
Data: <ØW/`ö > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018CFCC4E1C0, 16 bytes long.
Data: <P /`ö > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018CFCC4D3B0, 16 bytes long.
Data: <0 /`ö > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018CFCC4E120, 16 bytes long.
Data: <à /`ö > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018CFCC4E170, 16 bytes long.
Data: < /`ö > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018CFCC4D590, 16 bytes long.
Data: <p /`ö > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018CFCC4DC70, 16 bytes long.
Data: < À-`ö > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra