Task 38644534
| Name | shp2_A11_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7692_8 |
| Workunit | 31589646 |
| Created | 8 May 2026, 21:02:26 UTC |
| Sent | 8 May 2026, 21:02:31 UTC |
| Report deadline | 13 May 2026, 21:02:31 UTC |
| Received | 8 May 2026, 21:29:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652265 |
| Run time | 24 min 35 sec |
| CPU time | 21 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,911.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.84 MB |
| Peak swap size | 6.80 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:03:47 (15428): wrapper (7.9.26016): starting
16:03:47 (15428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
16:03:48 (15428): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:03:48 (15428): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
16:27:45 (15428): C:/Windows/system32/cmd.exe exited; CPU time 1291.968750
16:27:45 (15428): app exit status: 0x16
16:27:45 (15428): 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: 22490369 bytes.
Dumping objects ->
{3835307} normal block at 0x000001B2B1254E30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001B2B1254960, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x000001B2B12548F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835274} normal block at 0x000001B2B1254F80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835263} normal block at 0x000001B2B1254FF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835232} normal block at 0x000001B2B2DE9B80, 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) : {3835219} normal block at 0x000001B2B124D710, 8 bytes long.
Data: < o±² > 00 00 6F B1 B2 01 00 00
{3833947} normal block at 0x000001B2B124CFE0, 8 bytes long.
Data: <pÕ#±² > 70 D5 23 B1 B2 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B2B1240BE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B2B1241FF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001B2B1255820, 16 bytes long.
Data: <èg%±² > E8 67 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B2B1255A00, 16 bytes long.
Data: <Àg%±² > C0 67 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B2B1250FD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001B2B1255C30, 16 bytes long.
Data: < g%±² > 98 67 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B2B1255E60, 16 bytes long.
Data: <pg%±² > 70 67 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B2B1255550, 16 bytes long.
Data: <Hg%±² > 48 67 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B2B12560E0, 16 bytes long.
Data: < g%±² > 20 67 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B2B1254B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001B2B12555A0, 16 bytes long.
Data: <¨ $±² > A8 05 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B2B1251390, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001B2B1255FA0, 16 bytes long.
Data: < $±² > 80 05 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B2B1256360, 16 bytes long.
Data: <X $±² > 58 05 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B2B12556E0, 16 bytes long.
Data: <0 $±² > 30 05 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B2B1255500, 16 bytes long.
Data: < $±² > 08 05 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B2B1256450, 16 bytes long.
Data: <à $±² > E0 04 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B2B1255BE0, 16 bytes long.
Data: <¸ $±² > B8 04 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B2B12510F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001B2B1255F00, 16 bytes long.
Data: < $±² > 90 04 24 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B2B1240490, 320 bytes long.
Data: < _%±² ð %±² > 00 5F 25 B1 B2 01 00 00 F0 10 25 B1 B2 01 00 00
{269} normal block at 0x000001B2B1255640, 16 bytes long.
Data: < g%±² > 00 67 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B2B1255780, 16 bytes long.
Data: <Øf%±² > D8 66 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B2B1251030, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001B2B1255730, 16 bytes long.
Data: <°f%±² > B0 66 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B2B1250F70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001B2B1255B40, 16 bytes long.
Data: <øe%±² > F8 65 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B2B1255E10, 16 bytes long.
Data: <Ðe%±² > D0 65 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B2B1255F50, 16 bytes long.
Data: <¨e%±² > A8 65 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B2B12563B0, 16 bytes long.
Data: < e%±² > 80 65 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B2B1255DC0, 16 bytes long.
Data: <Xe%±² > 58 65 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B2B1255690, 16 bytes long.
Data: <0e%±² > 30 65 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B2B1255FF0, 16 bytes long.
Data: < K%±² > 20 4B 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B2B1254B20, 40 bytes long.
Data: <ð_%±² ›Þ²² > F0 5F 25 B1 B2 01 00 00 80 9B DE B2 B2 01 00 00
{255} normal block at 0x000001B2B1256090, 16 bytes long.
Data: < e%±² > 10 65 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B2B1255D70, 16 bytes long.
Data: <èd%±² > E8 64 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B2B1250BB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001B2B1256130, 16 bytes long.
Data: <Àd%±² > C0 64 25 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001B2B12564C0, 992 bytes long.
Data: <0a%±² ° %±² > 30 61 25 B1 B2 01 00 00 B0 0B 25 B1 B2 01 00 00
{87} normal block at 0x000001B2B12509D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001B2B124DC60, 16 bytes long.
Data: <àÄ#±² > E0 C4 23 B1 B2 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001B2B123C4E0, 40 bytes long.
Data: <`Ü$±² Ð %±² > 60 DC 24 B1 B2 01 00 00 D0 09 25 B1 B2 01 00 00
{64} normal block at 0x000001B2B124D800, 16 bytes long.
Data: < ê ä÷ > 80 EA 1D E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B2B124D120, 16 bytes long.
Data: <@é ä÷ > 40 E9 1D E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B2B124D030, 16 bytes long.
Data: <øW ä÷ > F8 57 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B2B124D210, 16 bytes long.
Data: <ØW ä÷ > D8 57 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B2B124D1C0, 16 bytes long.
Data: <P ä÷ > 50 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B2B124DBC0, 16 bytes long.
Data: <0 ä÷ > 30 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B2B124D7B0, 16 bytes long.
Data: <à ä÷ > E0 02 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B2B124DAD0, 16 bytes long.
Data: < ä÷ > 10 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B2B124D3A0, 16 bytes long.
Data: <p ä÷ > 70 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B2B124D440, 16 bytes long.
Data: < À ä÷ > 18 C0 18 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra