Task 38644776
| Name | shp2_A20_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5781_7 |
| Workunit | 31589690 |
| Created | 9 May 2026, 14:19:48 UTC |
| Sent | 9 May 2026, 14:19:51 UTC |
| Report deadline | 14 May 2026, 14:19:51 UTC |
| Received | 9 May 2026, 14:24:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 2 min 54 sec |
| CPU time | 1 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 826.84 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:21:34 (4612): wrapper (7.9.26016): starting
09:21:34 (4612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
09:21:35 (4612): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:21:35 (4612): 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 'M:\BOINC\slots\24\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 'M:\BOINC\slots\24\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 "M:\BOINC\slots\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\24\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
09:23:27 (4612): C:/Windows/system32/cmd.exe exited; CPU time 98.515625
09:23:27 (4612): app exit status: 0x16
09:23:27 (4612): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 2166351 bytes.
Dumping objects ->
{3835618} normal block at 0x000001C0B8764EE0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x000001C0BA485F30, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x000001C0BA486CB0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x000001C0BA486950, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x000001C0BA4869B0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x000001C0B8764E70, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x000001C0B87CA9A0, 140 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) : {3835529} normal block at 0x000001C0B875E000, 8 bytes long.
Data: < r¸À > 00 00 72 B8 C0 01 00 00
{3834729} normal block at 0x000001C0B87C9BD0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001C0B875D420, 8 bytes long.
Data: <ðØt¸À > F0 D8 74 B8 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C0B8750DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C0B87522D0, 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 0x000001C0B8766570, 16 bytes long.
Data: <8kv¸À > 38 6B 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C0B87660C0, 16 bytes long.
Data: < kv¸À > 10 6B 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C0B875F6A0, 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 0x000001C0B87663E0, 16 bytes long.
Data: <èjv¸À > E8 6A 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C0B8765FD0, 16 bytes long.
Data: <Àjv¸À > C0 6A 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C0B87664D0, 16 bytes long.
Data: < jv¸À > 98 6A 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C0B8765850, 16 bytes long.
Data: <pjv¸À > 70 6A 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C0B87652D0, 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 0x000001C0B8765E90, 16 bytes long.
Data: <(ðt¸À > 28 F0 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C0B875F5E0, 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 0x000001C0B8765F80, 16 bytes long.
Data: < ðt¸À > 00 F0 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C0B87667A0, 16 bytes long.
Data: <Øït¸À > D8 EF 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C0B8766520, 16 bytes long.
Data: <°ït¸À > B0 EF 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C0B8765C10, 16 bytes long.
Data: < ït¸À > 88 EF 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C0B87658F0, 16 bytes long.
Data: <`ït¸À > 60 EF 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C0B8765EE0, 16 bytes long.
Data: <8ït¸À > 38 EF 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C0B8760120, 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 0x000001C0B8766020, 16 bytes long.
Data: < ït¸À > 10 EF 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C0B874EF10, 320 bytes long.
Data: < `v¸À v¸À > 20 60 76 B8 C0 01 00 00 20 01 76 B8 C0 01 00 00
{278} normal block at 0x000001C0B8766340, 16 bytes long.
Data: <Pjv¸À > 50 6A 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C0B8765D50, 16 bytes long.
Data: <(jv¸À > 28 6A 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C0B8760480, 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 0x000001C0B8765BC0, 16 bytes long.
Data: < jv¸À > 00 6A 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C0B8760000, 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 0x000001C0B87662A0, 16 bytes long.
Data: <Hiv¸À > 48 69 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C0B8765990, 16 bytes long.
Data: < iv¸À > 20 69 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C0B8765AD0, 16 bytes long.
Data: <øhv¸À > F8 68 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C0B87662F0, 16 bytes long.
Data: <Ðhv¸À > D0 68 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C0B8765B20, 16 bytes long.
Data: <¨hv¸À > A8 68 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C0B87661B0, 16 bytes long.
Data: < hv¸À > 80 68 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C0B8765F30, 16 bytes long.
Data: < Mv¸À > 20 4D 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C0B8764D20, 40 bytes long.
Data: <0_v¸À pNv¸À > 30 5F 76 B8 C0 01 00 00 70 4E 76 B8 C0 01 00 00
{264} normal block at 0x000001C0B8765DA0, 16 bytes long.
Data: <`hv¸À > 60 68 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C0B8766660, 16 bytes long.
Data: <8hv¸À > 38 68 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C0B875FDC0, 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 0x000001C0B8765940, 16 bytes long.
Data: < hv¸À > 10 68 76 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C0B8766810, 992 bytes long.
Data: <@Yv¸À Àýu¸À > 40 59 76 B8 C0 01 00 00 C0 FD 75 B8 C0 01 00 00
{96} normal block at 0x000001C0B875F820, 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 0x000001C0B875D560, 16 bytes long.
Data: <Pât¸À > 50 E2 74 B8 C0 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001C0B874E250, 40 bytes long.
Data: <`Õu¸À øu¸À > 60 D5 75 B8 C0 01 00 00 20 F8 75 B8 C0 01 00 00
{73} normal block at 0x000001C0B875DE70, 16 bytes long.
Data: < ꣊÷ > 80 EA A3 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C0B875D470, 16 bytes long.
Data: <@飊÷ > 40 E9 A3 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C0B875DD30, 16 bytes long.
Data: <øW Š÷ > F8 57 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C0B875D330, 16 bytes long.
Data: <ØW Š÷ > D8 57 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C0B875D6A0, 16 bytes long.
Data: <P  Š÷ > 50 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C0B875E1E0, 16 bytes long.
Data: <0  Š÷ > 30 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C0B875DC90, 16 bytes long.
Data: <à  Š÷ > E0 02 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C0B875D7E0, 16 bytes long.
Data: <  Š÷ > 10 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C0B875D2E0, 16 bytes long.
Data: <p  Š÷ > 70 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C0B875DC40, 16 bytes long.
Data: < ÀžŠ÷ > 18 C0 9E 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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