Task 38644893
| Name | shp2_A24_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0678_6 |
| Workunit | 31589750 |
| Created | 10 May 2026, 9:47:44 UTC |
| Sent | 10 May 2026, 9:47:47 UTC |
| Report deadline | 15 May 2026, 9:47:47 UTC |
| Received | 10 May 2026, 10:32:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 562435 |
| Run time | 7 min 47 sec |
| CPU time | 2 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,156.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 884.17 MB |
| Peak swap size | 2.41 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
04:26:34 (2848): wrapper (7.9.26016): starting
04:26:34 (2848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
04:26:41 (2848): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:26:41 (2848): 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
04:30:28 (2848): C:/Windows/system32/cmd.exe exited; CPU time 151.046875
04:30:28 (2848): app exit status: 0x16
04:30:28 (2848): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 1820187 bytes.
Dumping objects ->
{3835330} normal block at 0x000002E02CAD0990, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835319} normal block at 0x000002E02CAD0F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835308} normal block at 0x000002E02CAD0ED0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835297} normal block at 0x000002E02CAD0D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x000002E02CAD0A00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835255} normal block at 0x000002E02CB7BCC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x000002E02B092C60, 235 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) : {3835240} normal block at 0x000002E02B087260, 8 bytes long.
Data: < +à > 00 00 02 2B E0 02 00 00
{3834588} normal block at 0x000002E02B092A00, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000002E02B086900, 8 bytes long.
Data: < é­,à > A0 E9 AD 2C E0 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002E02B090000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002E02B075BC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000002E02B091A90, 16 bytes long.
Data: < 5 +à > 08 35 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002E02B091090, 16 bytes long.
Data: <à4 +à > E0 34 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002E02B08CED0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000002E02B0919F0, 16 bytes long.
Data: <¸4 +à > B8 34 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002E02B0915E0, 16 bytes long.
Data: < 4 +à > 90 34 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E02B091680, 16 bytes long.
Data: <h4 +à > 68 34 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E02B091540, 16 bytes long.
Data: <@4 +à > 40 34 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E02B08B570, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000002E02B091040, 16 bytes long.
Data: <X[ +à > 58 5B 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002E02B08CCF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000002E02B0914A0, 16 bytes long.
Data: <0[ +à > 30 5B 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E02B0919A0, 16 bytes long.
Data: < [ +à > 08 5B 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002E02B090FF0, 16 bytes long.
Data: <àZ +à > E0 5A 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002E02B091450, 16 bytes long.
Data: <¸Z +à > B8 5A 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002E02B091400, 16 bytes long.
Data: < Z +à > 90 5A 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002E02B090FA0, 16 bytes long.
Data: <hZ +à > 68 5A 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E02B08CE70, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x000002E02B090E60, 16 bytes long.
Data: <@Z +à > 40 5A 07 2B E0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E02B075A40, 320 bytes long.
Data: <` +à pÎ +à > 60 0E 09 2B E0 02 00 00 70 CE 08 2B E0 02 00 00
{268} normal block at 0x000002E02B090F50, 16 bytes long.
Data: < 4 +à > 20 34 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E02B091810, 16 bytes long.
Data: <ø3 +à > F8 33 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002E02B08CB10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000002E02B0913B0, 16 bytes long.
Data: <Ð3 +à > D0 33 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002E02B08C870, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000002E02B0917C0, 16 bytes long.
Data: < 3 +à > 18 33 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E02B091270, 16 bytes long.
Data: <ð2 +à > F0 32 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002E02B091130, 16 bytes long.
Data: <È2 +à > C8 32 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002E02B091950, 16 bytes long.
Data: < 2 +à > A0 32 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002E02B0914F0, 16 bytes long.
Data: <x2 +à > 78 32 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002E02B091360, 16 bytes long.
Data: <P2 +à > 50 32 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002E02B091720, 16 bytes long.
Data: <в +à > D0 B2 08 2B E0 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002E02B08B2D0, 40 bytes long.
Data: < +à À¼·,à > 20 17 09 2B E0 02 00 00 C0 BC B7 2C E0 02 00 00
{254} normal block at 0x000002E02B0916D0, 16 bytes long.
Data: <02 +à > 30 32 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002E02B091220, 16 bytes long.
Data: < 2 +à > 08 32 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002E02B08C6F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000002E02B091590, 16 bytes long.
Data: <à1 +à > E0 31 09 2B E0 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002E02B0931E0, 992 bytes long.
Data: < +à ðÆ +à > 90 15 09 2B E0 02 00 00 F0 C6 08 2B E0 02 00 00
{86} normal block at 0x000002E02B08CAB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000002E02B086B30, 16 bytes long.
Data: <`² +à > 60 B2 08 2B E0 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002E02B08B260, 40 bytes long.
Data: <0k +à °Ê +à > 30 6B 08 2B E0 02 00 00 B0 CA 08 2B E0 02 00 00
{63} normal block at 0x000002E02B086A40, 16 bytes long.
Data: < êž±÷ > 80 EA 9E B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002E02B087080, 16 bytes long.
Data: <@éž±÷ > 40 E9 9E B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002E02B086630, 16 bytes long.
Data: <øW›±÷ > F8 57 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002E02B0871C0, 16 bytes long.
Data: <ØW›±÷ > D8 57 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002E02B086360, 16 bytes long.
Data: <P ›±÷ > 50 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002E02B086720, 16 bytes long.
Data: <0 ›±÷ > 30 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002E02B086860, 16 bytes long.
Data: <à ›±÷ > E0 02 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002E02B0869F0, 16 bytes long.
Data: < ›±÷ > 10 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002E02B086540, 16 bytes long.
Data: <p ›±÷ > 70 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002E02B086FE0, 16 bytes long.
Data: < À ±÷ > 18 C0 99 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra