Task 38615699
| Name | p38_2_A32_A23_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND0575_0 |
| Workunit | 31567995 |
| Created | 17 Apr 2026, 16:54:40 UTC |
| Sent | 17 Apr 2026, 17:34:51 UTC |
| Report deadline | 22 Apr 2026, 17:34:51 UTC |
| Received | 17 Apr 2026, 18:07:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 623100 |
| Run time | 18 min 43 sec |
| CPU time | 17 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 45,119.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 643.99 MB |
| Peak swap size | 9.90 GB |
| Peak disk usage | 2.79 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:47:55 (20796): wrapper (7.9.26016): starting
20:47:55 (20796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
20:47:57 (20796): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:47:57 (20796): 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
21:05:58 (20796): C:/Windows/system32/cmd.exe exited; CPU time 1031.187500
21:05:58 (20796): app exit status: 0x16
21:05:58 (20796): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 17457085 bytes.
Dumping objects ->
{3835567} normal block at 0x000001E4F680AF60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001E4F680B200, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001E4F680B6D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001E4F67E46F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001E4F67E4AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001E4F8538BF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001E4F67D1A90, 255 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) : {3835478} normal block at 0x000001E4F67DE9A0, 8 bytes long.
Data: < xöä > 00 00 78 F6 E4 01 00 00
{3834725} normal block at 0x000001E4F67D1950, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x000001E4F67DE860, 8 bytes long.
Data: < ]~öä > 80 5D 7E F6 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E4F67D1810, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001E4F67D2740, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001E4F67E6320, 16 bytes long.
Data: <¸u~öä > B8 75 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E4F67E6F00, 16 bytes long.
Data: < u~öä > 90 75 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E4F67E0310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001E4F67E6FF0, 16 bytes long.
Data: <hu~öä > 68 75 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E4F67E6820, 16 bytes long.
Data: <@u~öä > 40 75 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E4F67E62D0, 16 bytes long.
Data: < u~öä > 18 75 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E4F67E6EB0, 16 bytes long.
Data: <ðt~öä > F0 74 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E4F67E4760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001E4F67E67D0, 16 bytes long.
Data: <¸÷|öä > B8 F7 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E4F67E0490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001E4F67E6C30, 16 bytes long.
Data: < ÷|öä > 90 F7 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E4F67E6B90, 16 bytes long.
Data: <h÷|öä > 68 F7 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E4F67E6E60, 16 bytes long.
Data: <@÷|öä > 40 F7 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E4F67E6FA0, 16 bytes long.
Data: < ÷|öä > 18 F7 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E4F67E6780, 16 bytes long.
Data: <ðö|öä > F0 F6 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E4F67E68C0, 16 bytes long.
Data: <Èö|öä > C8 F6 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E4F67E04F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001E4F67E6B40, 16 bytes long.
Data: < ö|öä > A0 F6 7C F6 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E4F67CF6A0, 320 bytes long.
Data: <@k~öä ð ~öä > 40 6B 7E F6 E4 01 00 00 F0 04 7E F6 E4 01 00 00
{281} normal block at 0x000001E4F67E6370, 16 bytes long.
Data: <Ðt~öä > D0 74 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E4F67E7090, 16 bytes long.
Data: <¨t~öä > A8 74 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4F67E0F70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001E4F67E7180, 16 bytes long.
Data: < t~öä > 80 74 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E4F67E05B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001E4F67E6E10, 16 bytes long.
Data: <Ès~öä > C8 73 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E4F67E7130, 16 bytes long.
Data: < s~öä > A0 73 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E4F67E6AA0, 16 bytes long.
Data: <xs~öä > 78 73 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E4F67E65F0, 16 bytes long.
Data: <Ps~öä > 50 73 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E4F67E6DC0, 16 bytes long.
Data: <(s~öä > 28 73 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E4F67E66E0, 16 bytes long.
Data: < s~öä > 00 73 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E4F67E70E0, 16 bytes long.
Data: <ÐG~öä > D0 47 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E4F67E47D0, 40 bytes long.
Data: <àp~öä ð‹Søä > E0 70 7E F6 E4 01 00 00 F0 8B 53 F8 E4 01 00 00
{267} normal block at 0x000001E4F67E6A50, 16 bytes long.
Data: <àr~öä > E0 72 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E4F67E69B0, 16 bytes long.
Data: <¸r~öä > B8 72 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E4F67E0D30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001E4F67E6500, 16 bytes long.
Data: < r~öä > 90 72 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E4F67E7290, 992 bytes long.
Data: < e~öä 0 ~öä > 00 65 7E F6 E4 01 00 00 30 0D 7E F6 E4 01 00 00
{99} normal block at 0x000001E4F67E0B50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001E4F67DE810, 16 bytes long.
Data: <°H~öä > B0 48 7E F6 E4 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001E4F67E48B0, 40 bytes long.
Data: < è}öä P ~öä > 10 E8 7D F6 E4 01 00 00 50 0B 7E F6 E4 01 00 00
{76} normal block at 0x000001E4F67DE130, 16 bytes long.
Data: < êª`÷ > 80 EA AA 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001E4F67DDB90, 16 bytes long.
Data: <@éª`÷ > 40 E9 AA 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001E4F67DE770, 16 bytes long.
Data: <øW§`÷ > F8 57 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E4F67DE680, 16 bytes long.
Data: <ØW§`÷ > D8 57 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E4F67DE5E0, 16 bytes long.
Data: <P §`÷ > 50 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E4F67DE8B0, 16 bytes long.
Data: <0 §`÷ > 30 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E4F67DE720, 16 bytes long.
Data: <à §`÷ > E0 02 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E4F67DE7C0, 16 bytes long.
Data: < §`÷ > 10 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E4F67DDBE0, 16 bytes long.
Data: <p §`÷ > 70 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E4F67DE270, 16 bytes long.
Data: < À `÷ > 18 C0 A5 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra