Task 38643633
| Name | shp2_A20_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0318_2 |
| Workunit | 31589710 |
| Created | 7 May 2026, 16:38:17 UTC |
| Sent | 7 May 2026, 16:38:24 UTC |
| Report deadline | 12 May 2026, 16:38:24 UTC |
| Received | 7 May 2026, 18:35:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602451 |
| Run time | 1 hours 55 min 19 sec |
| CPU time | 1 hours 52 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,202.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 780.94 MB |
| Peak swap size | 5.28 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke kj�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:39:11 (16220): wrapper (7.9.26016): starting
18:39:11 (16220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
18:39:12 (16220): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:39:12 (16220): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
20:34:06 (16220): C:/Windows/system32/cmd.exe exited; CPU time 6725.250000
20:34:06 (16220): app exit status: 0x16
20:34:06 (16220): 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: 97266061 bytes.
Dumping objects ->
{3835511} normal block at 0x000001E4105E5530, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835500} normal block at 0x000001E4105E5610, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835489} normal block at 0x000001E4105E5450, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835478} normal block at 0x000001E4105E5680, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x000001E4105E5760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835436} normal block at 0x000001E412267470, 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) : {3835423} normal block at 0x000001E4105DDF90, 8 bytes long.
Data: < • ä > 00 00 95 10 E4 01 00 00
{3833965} normal block at 0x000001E4105DDD60, 8 bytes long.
Data: <p×\ ä > 70 D7 5C 10 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E4105D1060, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E4105D1BC0, 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 0x000001E4105E5CA0, 16 bytes long.
Data: <Èk^ ä > C8 6B 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E4105E59D0, 16 bytes long.
Data: < k^ ä > A0 6B 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E4105E0CD0, 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 0x000001E4105E58E0, 16 bytes long.
Data: <xk^ ä > 78 6B 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E4105E6150, 16 bytes long.
Data: <Pk^ ä > 50 6B 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E4105E5C50, 16 bytes long.
Data: <(k^ ä > 28 6B 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E4105E6600, 16 bytes long.
Data: < k^ ä > 00 6B 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E4105E53E0, 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 0x000001E4105E65B0, 16 bytes long.
Data: <¨ ] ä > A8 07 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E4105E1270, 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 0x000001E4105E5C00, 16 bytes long.
Data: < ] ä > 80 07 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E4105E6100, 16 bytes long.
Data: <X ] ä > 58 07 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E4105E6060, 16 bytes long.
Data: <0 ] ä > 30 07 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E4105E5B60, 16 bytes long.
Data: < ] ä > 08 07 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E4105E5ED0, 16 bytes long.
Data: <à ] ä > E0 06 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E4105E6560, 16 bytes long.
Data: <¸ ] ä > B8 06 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E4105E1870, 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 0x000001E4105E5E30, 16 bytes long.
Data: < ] ä > 90 06 5D 10 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4105D0690, 320 bytes long.
Data: <0^^ ä p ^ ä > 30 5E 5E 10 E4 01 00 00 70 18 5E 10 E4 01 00 00
{278} normal block at 0x000001E4105E6010, 16 bytes long.
Data: <àj^ ä > E0 6A 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E4105E6830, 16 bytes long.
Data: <¸j^ ä > B8 6A 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E4105E1990, 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 0x000001E4105E61F0, 16 bytes long.
Data: < j^ ä > 90 6A 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E4105E0C10, 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 0x000001E4105E5A20, 16 bytes long.
Data: <Øi^ ä > D8 69 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E4105E5FC0, 16 bytes long.
Data: <°i^ ä > B0 69 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E4105E5E80, 16 bytes long.
Data: < i^ ä > 88 69 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E4105E5DE0, 16 bytes long.
Data: <`i^ ä > 60 69 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E4105E66A0, 16 bytes long.
Data: <8i^ ä > 38 69 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E4105E5F70, 16 bytes long.
Data: < i^ ä > 10 69 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E4105E64C0, 16 bytes long.
Data: <°Q^ ä > B0 51 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E4105E51B0, 40 bytes long.
Data: <Àd^ ä pt& ä > C0 64 5E 10 E4 01 00 00 70 74 26 12 E4 01 00 00
{264} normal block at 0x000001E4105E6740, 16 bytes long.
Data: <ðh^ ä > F0 68 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E4105E6510, 16 bytes long.
Data: <Èh^ ä > C8 68 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E4105E1330, 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 0x000001E4105E60B0, 16 bytes long.
Data: < h^ ä > A0 68 5E 10 E4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E4105E68A0, 992 bytes long.
Data: <°`^ ä 0 ^ ä > B0 60 5E 10 E4 01 00 00 30 13 5E 10 E4 01 00 00
{96} normal block at 0x000001E4105E1690, 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 0x000001E4105DDE00, 16 bytes long.
Data: <pÆ\ ä > 70 C6 5C 10 E4 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001E4105CC670, 40 bytes long.
Data: < Þ] ä ^ ä > 00 DE 5D 10 E4 01 00 00 90 16 5E 10 E4 01 00 00
{73} normal block at 0x000001E4105DDC20, 16 bytes long.
Data: < êå«ö > 80 EA E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E4105DD180, 16 bytes long.
Data: <@éå«ö > 40 E9 E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E4105DD400, 16 bytes long.
Data: <øWâ«ö > F8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E4105DDA40, 16 bytes long.
Data: <ØWâ«ö > D8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E4105DDF40, 16 bytes long.
Data: <P â«ö > 50 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E4105DD9F0, 16 bytes long.
Data: <0 â«ö > 30 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E4105DD860, 16 bytes long.
Data: <à â«ö > E0 02 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E4105DDC70, 16 bytes long.
Data: < â«ö > 10 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E4105DDDB0, 16 bytes long.
Data: <p â«ö > 70 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E4105DD590, 16 bytes long.
Data: < Àà«ö > 18 C0 E0 AB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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