Task 38644360
| Name | shp2_A03_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3102_2 |
| Workunit | 31589601 |
| Created | 8 May 2026, 14:04:05 UTC |
| Sent | 8 May 2026, 14:04:07 UTC |
| Report deadline | 13 May 2026, 14:04:07 UTC |
| Received | 8 May 2026, 21:35:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628466 |
| Run time | 2 hours 4 min 1 sec |
| CPU time | 1 hours 34 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 953.99 MB |
| Peak swap size | 7.57 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:31:44 (12664): wrapper (7.9.26016): starting
12:31:44 (12664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
12:31:50 (12664): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:31:50 (12664): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
14:34:41 (12664): C:/Windows/system32/cmd.exe exited; CPU time 5645.484375
14:34:41 (12664): app exit status: 0x16
14:34:41 (12664): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 89014425 bytes.
Dumping objects ->
{3835635} normal block at 0x000001EA2B12A1D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835624} normal block at 0x000001EA293C6030, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835613} normal block at 0x000001EA293C5F50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835602} normal block at 0x000001EA293C5FC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835591} normal block at 0x000001EA293C5AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835560} normal block at 0x000001EA2B136B90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000001EA2B14FD70, 102 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) : {3835546} normal block at 0x000001EA293BB470, 8 bytes long.
Data: < ‰)ê > 00 00 89 29 EA 01 00 00
{3834720} normal block at 0x000001EA2B14FCC0, 102 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 0x000001EA293BBC40, 8 bytes long.
Data: < Y +ê > A0 59 19 2B EA 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EA293C1AA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EA293B6E40, 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 0x000001EA293C7140, 16 bytes long.
Data: <xu<)ê > 78 75 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EA293C6600, 16 bytes long.
Data: <Pu<)ê > 50 75 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EA293C0B50, 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 0x000001EA293C6F60, 16 bytes long.
Data: <(u<)ê > 28 75 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EA293C6C90, 16 bytes long.
Data: < u<)ê > 00 75 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EA293C6B50, 16 bytes long.
Data: <Øt<)ê > D8 74 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EA293C6BF0, 16 bytes long.
Data: <°t<)ê > B0 74 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EA293C5A80, 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 0x000001EA293C6420, 16 bytes long.
Data: < î:)ê > 08 EE 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EA293C0AF0, 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 0x000001EA293C7190, 16 bytes long.
Data: <àí:)ê > E0 ED 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EA293C6E20, 16 bytes long.
Data: <¸í:)ê > B8 ED 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EA293C6DD0, 16 bytes long.
Data: < í:)ê > 90 ED 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EA293C6830, 16 bytes long.
Data: <hí:)ê > 68 ED 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EA293C6FB0, 16 bytes long.
Data: <@í:)ê > 40 ED 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EA293C7000, 16 bytes long.
Data: < í:)ê > 18 ED 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EA293C0CD0, 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 0x000001EA293C63D0, 16 bytes long.
Data: <ðì:)ê > F0 EC 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EA293AECF0, 320 bytes long.
Data: <Ðc<)ê Ð <)ê > D0 63 3C 29 EA 01 00 00 D0 0C 3C 29 EA 01 00 00
{275} normal block at 0x000001EA293C6D30, 16 bytes long.
Data: < t<)ê > 90 74 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EA293C6F10, 16 bytes long.
Data: <ht<)ê > 68 74 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EA293C1330, 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 0x000001EA293C67E0, 16 bytes long.
Data: <@t<)ê > 40 74 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EA293C0A30, 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 0x000001EA293C70F0, 16 bytes long.
Data: < s<)ê > 88 73 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EA293C6790, 16 bytes long.
Data: <`s<)ê > 60 73 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EA293C6AB0, 16 bytes long.
Data: <8s<)ê > 38 73 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EA293C70A0, 16 bytes long.
Data: < s<)ê > 10 73 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EA293C69C0, 16 bytes long.
Data: <èr<)ê > E8 72 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EA293C6A10, 16 bytes long.
Data: <Àr<)ê > C0 72 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EA293C7050, 16 bytes long.
Data: < ]<)ê > 20 5D 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EA293C5D20, 40 bytes long.
Data: <Pp<)ê k +ê > 50 70 3C 29 EA 01 00 00 90 6B 13 2B EA 01 00 00
{261} normal block at 0x000001EA293C6B00, 16 bytes long.
Data: < r<)ê > A0 72 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EA293C6A60, 16 bytes long.
Data: <xr<)ê > 78 72 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EA293C1510, 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 0x000001EA293C6BA0, 16 bytes long.
Data: <Pr<)ê > 50 72 3C 29 EA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EA293C7250, 992 bytes long.
Data: < k<)ê <)ê > A0 6B 3C 29 EA 01 00 00 10 15 3C 29 EA 01 00 00
{93} normal block at 0x000001EA293C0DF0, 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 0x000001EA293BB600, 16 bytes long.
Data: <ÀÀ:)ê > C0 C0 3A 29 EA 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001EA293AC0C0, 40 bytes long.
Data: < ¶;)ê ð <)ê > 00 B6 3B 29 EA 01 00 00 F0 0D 3C 29 EA 01 00 00
{70} normal block at 0x000001EA293BBE70, 16 bytes long.
Data: < êùtö > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EA293BBBF0, 16 bytes long.
Data: <@éùtö > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EA293BB5B0, 16 bytes long.
Data: <øWötö > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EA293BB420, 16 bytes long.
Data: <ØWötö > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EA293BB740, 16 bytes long.
Data: <P ötö > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EA293BB240, 16 bytes long.
Data: <0 ötö > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EA293BB560, 16 bytes long.
Data: <à ötö > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EA293BB790, 16 bytes long.
Data: < ötö > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EA293BB4C0, 16 bytes long.
Data: <p ötö > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EA293BB970, 16 bytes long.
Data: < Àôtö > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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