Task 38644536
| Name | shp2_A10_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4499_8 |
| Workunit | 31589643 |
| Created | 8 May 2026, 21:12:36 UTC |
| Sent | 8 May 2026, 21:12:41 UTC |
| Report deadline | 13 May 2026, 21:12:41 UTC |
| Received | 11 May 2026, 17:48:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647027 |
| Run time | 10 min 5 sec |
| CPU time | 6 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,814.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 804.38 MB |
| Peak swap size | 12.76 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:42:01 (9516): wrapper (7.9.26016): starting
19:42:01 (9516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
19:42:07 (9516): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:42:07 (9516): 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
19:48:35 (9516): C:/Windows/system32/cmd.exe exited; CPU time 368.656250
19:48:35 (9516): app exit status: 0x16
19:48:35 (9516): called boinc_finish(195)
0 bytes in 0 Free Blocks.
496 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: 4299165 bytes.
Dumping objects ->
{3835249} normal block at 0x000001B7ECD51020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000001B7ECD50A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835227} normal block at 0x000001B7ECD50FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835216} normal block at 0x000001B7ECD50DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001B7ECD51640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835174} normal block at 0x000001B7ECE0BA20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x000001B7EB28DFB0, 120 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) : {3835160} normal block at 0x000001B7EB2370E0, 8 bytes long.
Data: < ë· > 00 00 1C EB B7 01 00 00
{3834551} normal block at 0x000001B7EB28E430, 120 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001B7EB236F00, 8 bytes long.
Data: < ÷(ë· > 10 F7 28 EB B7 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B7EB241130, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B7EB23C3D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001B7EB242350, 16 bytes long.
Data: <Ø7$ë· > D8 37 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B7EB242B20, 16 bytes long.
Data: <°7$ë· > B0 37 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B7EB23D100, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001B7EB242850, 16 bytes long.
Data: < 7$ë· > 88 37 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B7EB242DF0, 16 bytes long.
Data: <`7$ë· > 60 37 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B7EB242C60, 16 bytes long.
Data: <87$ë· > 38 37 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B7EB242D00, 16 bytes long.
Data: < 7$ë· > 10 37 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B7EB23B1C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001B7EB242490, 16 bytes long.
Data: <hÃ#ë· > 68 C3 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B7EB23CB00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001B7EB2429E0, 16 bytes long.
Data: <@Ã#ë· > 40 C3 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B7EB242670, 16 bytes long.
Data: < Ã#ë· > 18 C3 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B7EB241F40, 16 bytes long.
Data: <ðÂ#ë· > F0 C2 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B7EB242300, 16 bytes long.
Data: <ÈÂ#ë· > C8 C2 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B7EB242530, 16 bytes long.
Data: < Â#ë· > A0 C2 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B7EB242800, 16 bytes long.
Data: <xÂ#ë· > 78 C2 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B7EB23CAA0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{272} normal block at 0x000001B7EB242580, 16 bytes long.
Data: <PÂ#ë· > 50 C2 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B7EB23C250, 320 bytes long.
Data: < %$ë·  Ê#ë· > 80 25 24 EB B7 01 00 00 A0 CA 23 EB B7 01 00 00
{270} normal block at 0x000001B7EB242CB0, 16 bytes long.
Data: <ð6$ë· > F0 36 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B7EB242AD0, 16 bytes long.
Data: <È6$ë· > C8 36 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B7EB23D2E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001B7EB242260, 16 bytes long.
Data: < 6$ë· > A0 36 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B7EB23CF20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001B7EB242440, 16 bytes long.
Data: <è5$ë· > E8 35 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B7EB242B70, 16 bytes long.
Data: <À5$ë· > C0 35 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B7EB242760, 16 bytes long.
Data: < 5$ë· > 98 35 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B7EB2422B0, 16 bytes long.
Data: <p5$ë· > 70 35 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B7EB2421C0, 16 bytes long.
Data: <H5$ë· > 48 35 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B7EB2427B0, 16 bytes long.
Data: < 5$ë· > 20 35 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B7EB242D50, 16 bytes long.
Data: <д#ë· > D0 B4 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B7EB23B4D0, 40 bytes long.
Data: <P-$ë· ºàì· > 50 2D 24 EB B7 01 00 00 20 BA E0 EC B7 01 00 00
{256} normal block at 0x000001B7EB241FE0, 16 bytes long.
Data: < 5$ë· > 00 35 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B7EB242DA0, 16 bytes long.
Data: <Ø4$ë· > D8 34 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B7EB23CDA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001B7EB2426C0, 16 bytes long.
Data: <°4$ë· > B0 34 24 EB B7 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001B7EB2434B0, 992 bytes long.
Data: <À&$ë·  Í#ë· > C0 26 24 EB B7 01 00 00 A0 CD 23 EB B7 01 00 00
{88} normal block at 0x000001B7EB23C560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001B7EB236E60, 16 bytes long.
Data: <à°#ë· > E0 B0 23 EB B7 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001B7EB23B0E0, 40 bytes long.
Data: <`n#ë· `Å#ë· > 60 6E 23 EB B7 01 00 00 60 C5 23 EB B7 01 00 00
{65} normal block at 0x000001B7EB2365A0, 16 bytes long.
Data: < êÊ‘÷ > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B7EB236E10, 16 bytes long.
Data: <@éÊ‘÷ > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B7EB236CD0, 16 bytes long.
Data: <øWÇ‘÷ > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B7EB236820, 16 bytes long.
Data: <ØWÇ‘÷ > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B7EB2363C0, 16 bytes long.
Data: <P Ç‘÷ > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B7EB236910, 16 bytes long.
Data: <0 Ç‘÷ > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B7EB236D20, 16 bytes long.
Data: <à Ç‘÷ > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B7EB237090, 16 bytes long.
Data: < Ç‘÷ > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B7EB236D70, 16 bytes long.
Data: <p Ç‘÷ > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B7EB2367D0, 16 bytes long.
Data: < ÀÅ‘÷ > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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