Task 38643095
| Name | shp2_A20_A15_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5528_0 |
| Workunit | 31589712 |
| Created | 7 May 2026, 10:44:34 UTC |
| Sent | 7 May 2026, 10:44:39 UTC |
| Report deadline | 12 May 2026, 10:44:39 UTC |
| Received | 7 May 2026, 16:12:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 40 min 54 sec |
| CPU time | 35 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 838.16 MB |
| Peak swap size | 8.65 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:30:25 (10348): wrapper (7.9.26016): starting
17:30:25 (10348): 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
17:30:26 (10348): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:30:26 (10348): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
18:10:41 (10348): C:/Windows/system32/cmd.exe exited; CPU time 2129.453125
18:10:41 (10348): app exit status: 0x16
18:10:41 (10348): 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: 33740123 bytes.
Dumping objects ->
{3835298} normal block at 0x000002B4C95294F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000002B4C77D51D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000002B4C77D5160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000002B4C77D50F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000002B4C77D5240, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000002B4C9538A80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000002B4C95288A0, 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) : {3835209} normal block at 0x000002B4C77CDBE0, 8 bytes long.
Data: < ½Ç´ > 00 00 BD C7 B4 02 00 00
{3834587} normal block at 0x000002B4C944ED70, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002B4C77CD6E0, 8 bytes long.
Data: <PÙ{Ç´ > 50 D9 7B C7 B4 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B4C77C14D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B4C77C1D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002B4C77D5D70, 16 bytes long.
Data: <(n}Ç´ > 28 6E 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B4C77D66D0, 16 bytes long.
Data: < n}Ç´ > 00 6E 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B4C77D18A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002B4C77D6090, 16 bytes long.
Data: <Øm}Ç´ > D8 6D 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B4C77D5F50, 16 bytes long.
Data: <°m}Ç´ > B0 6D 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B4C77D6360, 16 bytes long.
Data: < m}Ç´ > 88 6D 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B4C77D6630, 16 bytes long.
Data: <`m}Ç´ > 60 6D 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B4C77D5400, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002B4C77D6950, 16 bytes long.
Data: <¸ô{Ç´ > B8 F4 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B4C77D1960, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002B4C77D6A40, 16 bytes long.
Data: < ô{Ç´ > 90 F4 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B4C77D6680, 16 bytes long.
Data: <hô{Ç´ > 68 F4 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B4C77D5F00, 16 bytes long.
Data: <@ô{Ç´ > 40 F4 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B4C77D6860, 16 bytes long.
Data: < ô{Ç´ > 18 F4 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B4C77D65E0, 16 bytes long.
Data: <ðó{Ç´ > F0 F3 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B4C77D69A0, 16 bytes long.
Data: <Èó{Ç´ > C8 F3 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B4C77D1E40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002B4C77D5EB0, 16 bytes long.
Data: < ó{Ç´ > A0 F3 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B4C77BF3A0, 320 bytes long.
Data: <°^}Ç´ @ }Ç´ > B0 5E 7D C7 B4 02 00 00 40 1E 7D C7 B4 02 00 00
{275} normal block at 0x000002B4C77D6810, 16 bytes long.
Data: <@m}Ç´ > 40 6D 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B4C77D5E10, 16 bytes long.
Data: < m}Ç´ > 18 6D 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B4C77D1780, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002B4C77D5C30, 16 bytes long.
Data: <ðl}Ç´ > F0 6C 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B4C77D1A80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002B4C77D6310, 16 bytes long.
Data: <8l}Ç´ > 38 6C 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B4C77D5B40, 16 bytes long.
Data: < l}Ç´ > 10 6C 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B4C77D62C0, 16 bytes long.
Data: <èk}Ç´ > E8 6B 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B4C77D5CD0, 16 bytes long.
Data: <Àk}Ç´ > C0 6B 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B4C77D60E0, 16 bytes long.
Data: < k}Ç´ > 98 6B 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B4C77D5E60, 16 bytes long.
Data: <pk}Ç´ > 70 6B 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B4C77D6450, 16 bytes long.
Data: <°R}Ç´ > B0 52 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B4C77D52B0, 40 bytes long.
Data: <Pd}Ç´ ŠSÉ´ > 50 64 7D C7 B4 02 00 00 80 8A 53 C9 B4 02 00 00
{261} normal block at 0x000002B4C77D6590, 16 bytes long.
Data: <Pk}Ç´ > 50 6B 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B4C77D6400, 16 bytes long.
Data: <(k}Ç´ > 28 6B 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B4C77D1600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002B4C77D6540, 16 bytes long.
Data: < k}Ç´ > 00 6B 7D C7 B4 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B4C77D6B00, 992 bytes long.
Data: <@e}Ç´ }Ç´ > 40 65 7D C7 B4 02 00 00 00 16 7D C7 B4 02 00 00
{93} normal block at 0x000002B4C77D1120, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002B4C77CDA50, 16 bytes long.
Data: <Àð{Ç´ > C0 F0 7B C7 B4 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002B4C77BF0C0, 40 bytes long.
Data: <PÚ|Ç´ }Ç´ > 50 DA 7C C7 B4 02 00 00 20 11 7D C7 B4 02 00 00
{70} normal block at 0x000002B4C77CE220, 16 bytes long.
Data: < ê¶Ó÷ > 80 EA B6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B4C77CD8C0, 16 bytes long.
Data: <@é¶Ó÷ > 40 E9 B6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B4C77CDE60, 16 bytes long.
Data: <øW³Ó÷ > F8 57 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B4C77CD690, 16 bytes long.
Data: <ØW³Ó÷ > D8 57 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B4C77CDFA0, 16 bytes long.
Data: <P ³Ó÷ > 50 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B4C77CDDC0, 16 bytes long.
Data: <0 ³Ó÷ > 30 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B4C77CE1D0, 16 bytes long.
Data: <à ³Ó÷ > E0 02 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B4C77CE180, 16 bytes long.
Data: < ³Ó÷ > 10 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B4C77CD5F0, 16 bytes long.
Data: <p ³Ó÷ > 70 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B4C77CDFF0, 16 bytes long.
Data: < À±Ó÷ > 18 C0 B1 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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