Task 38643994
| Name | shp2_A01_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2167_2 |
| Workunit | 31589595 |
| Created | 8 May 2026, 0:46:18 UTC |
| Sent | 8 May 2026, 0:46:24 UTC |
| Report deadline | 13 May 2026, 0:46:24 UTC |
| Received | 8 May 2026, 3:26:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 34 min 11 sec |
| CPU time | 29 min 58 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 | 759.91 MB |
| Peak swap size | 8.64 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>
04:51:16 (12444): wrapper (7.9.26016): starting
04:51:16 (12444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
04:51:18 (12444): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:51:18 (12444): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
05:24:50 (12444): C:/Windows/system32/cmd.exe exited; CPU time 1798.765625
05:24:50 (12444): app exit status: 0x16
05:24:50 (12444): 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: 27231107 bytes.
Dumping objects ->
{3835298} normal block at 0x000001B1D4C700A0, 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 0x000001B1D3075220, 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 0x000001B1D3074E30, 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 0x000001B1D3075060, 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 0x000001B1D30753E0, 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 0x000001B1D4CE4650, 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 0x000001B1D4BF1790, 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 0x000001B1D306E1E0, 8 bytes long.
Data: < Ó± > 00 00 02 D3 B1 01 00 00
{3834587} normal block at 0x000001B1D305C3F0, 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 0x000001B1D306DCE0, 8 bytes long.
Data: < T×Ô± > 20 54 D7 D4 B1 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B1D3061100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B1D3062220, 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 0x000001B1D3075E50, 16 bytes long.
Data: <(m Ó± > 28 6D 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B1D3075A90, 16 bytes long.
Data: < m Ó± > 00 6D 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B1D30716F0, 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 0x000001B1D30766C0, 16 bytes long.
Data: <Øl Ó± > D8 6C 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B1D3076990, 16 bytes long.
Data: <°l Ó± > B0 6C 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B1D3076940, 16 bytes long.
Data: < l Ó± > 88 6C 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B1D3076670, 16 bytes long.
Data: <`l Ó± > 60 6C 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B1D3074EA0, 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 0x000001B1D3075B30, 16 bytes long.
Data: <¨ô Ó± > A8 F4 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B1D3071B10, 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 0x000001B1D3075C70, 16 bytes long.
Data: < ô Ó± > 80 F4 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B1D3076120, 16 bytes long.
Data: <Xô Ó± > 58 F4 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B1D3076030, 16 bytes long.
Data: <0ô Ó± > 30 F4 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B1D3075C20, 16 bytes long.
Data: < ô Ó± > 08 F4 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B1D3076490, 16 bytes long.
Data: <àó Ó± > E0 F3 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B1D30768F0, 16 bytes long.
Data: <¸ó Ó± > B8 F3 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B1D3071870, 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 0x000001B1D30767B0, 16 bytes long.
Data: < ó Ó± > 90 F3 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B1D305F390, 320 bytes long.
Data: <°g Ó± p Ó± > B0 67 07 D3 B1 01 00 00 70 18 07 D3 B1 01 00 00
{275} normal block at 0x000001B1D30763A0, 16 bytes long.
Data: <@l Ó± > 40 6C 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B1D30768A0, 16 bytes long.
Data: < l Ó± > 18 6C 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B1D3070F10, 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 0x000001B1D3075DB0, 16 bytes long.
Data: <ðk Ó± > F0 6B 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B1D3071A50, 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 0x000001B1D3076760, 16 bytes long.
Data: <8k Ó± > 38 6B 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B1D3075EF0, 16 bytes long.
Data: < k Ó± > 10 6B 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B1D30764E0, 16 bytes long.
Data: <èj Ó± > E8 6A 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B1D3076620, 16 bytes long.
Data: <Àj Ó± > C0 6A 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B1D3076530, 16 bytes long.
Data: < j Ó± > 98 6A 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B1D3075F90, 16 bytes long.
Data: <pj Ó± > 70 6A 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B1D30765D0, 16 bytes long.
Data: <ÐP Ó± > D0 50 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B1D30750D0, 40 bytes long.
Data: <Ðe Ó± PFÎÔ± > D0 65 07 D3 B1 01 00 00 50 46 CE D4 B1 01 00 00
{261} normal block at 0x000001B1D3076710, 16 bytes long.
Data: <Pj Ó± > 50 6A 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B1D3075AE0, 16 bytes long.
Data: <(j Ó± > 28 6A 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B1D30719F0, 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 0x000001B1D3076080, 16 bytes long.
Data: < j Ó± > 00 6A 07 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B1D3076A00, 992 bytes long.
Data: < ` Ó± ð Ó± > 80 60 07 D3 B1 01 00 00 F0 19 07 D3 B1 01 00 00
{93} normal block at 0x000001B1D3071570, 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 0x000001B1D306D5B0, 16 bytes long.
Data: <0¿ Ó± > 30 BF 05 D3 B1 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B1D305BF30, 40 bytes long.
Data: <°Õ Ó± p Ó± > B0 D5 06 D3 B1 01 00 00 70 15 07 D3 B1 01 00 00
{70} normal block at 0x000001B1D306DB50, 16 bytes long.
Data: < ê H÷ > 80 EA 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B1D306DB00, 16 bytes long.
Data: <@é H÷ > 40 E9 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B1D306D330, 16 bytes long.
Data: <øW H÷ > F8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B1D306DA60, 16 bytes long.
Data: <ØW H÷ > D8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B1D306D380, 16 bytes long.
Data: <P H÷ > 50 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B1D306D470, 16 bytes long.
Data: <0 H÷ > 30 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B1D306D4C0, 16 bytes long.
Data: <à H÷ > E0 02 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B1D306DBF0, 16 bytes long.
Data: < H÷ > 10 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B1D306D2E0, 16 bytes long.
Data: <p H÷ > 70 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B1D306DE70, 16 bytes long.
Data: < À H÷ > 18 C0 17 48 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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