Task 38644480
| Name | shp2_A01_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2167_5 |
| Workunit | 31589595 |
| Created | 8 May 2026, 18:20:19 UTC |
| Sent | 8 May 2026, 18:20:23 UTC |
| Report deadline | 13 May 2026, 18:20:23 UTC |
| Received | 9 May 2026, 12:38:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652201 |
| Run time | 24 min 31 sec |
| CPU time | 19 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,092.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 816.27 MB |
| Peak swap size | 6.97 GB |
| Peak disk usage | 4.11 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:15:06 (150004): wrapper (7.9.26016): starting
05:15:06 (150004): 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
05:15:08 (150004): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:15:08 (150004): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
05:38:14 (150004): C:/Windows/system32/cmd.exe exited; CPU time 1192.140625
05:38:14 (150004): app exit status: 0x16
05:38:14 (150004): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 21450539 bytes.
Dumping objects ->
{3835327} normal block at 0x000002154B1940B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835316} normal block at 0x0000021549484840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x0000021549484E60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835294} normal block at 0x0000021549484A70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835283} normal block at 0x0000021549484D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835252} normal block at 0x000002154B1381C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000002154B1C37D0, 160 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) : {3835238} normal block at 0x000002154947D1D0, 8 bytes long.
Data: < BI > 00 00 42 49 15 02 00 00
{3834593} normal block at 0x000002154B1C2F10, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002154947D630, 8 bytes long.
Data: <ÐÖFI > D0 D6 46 49 15 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021549470990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021549471A10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <ÈfHI > C8 66 48 49 15 02 00 00 00 00 00 00 00 00 00 00
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Data: < fHI > A0 66 48 49 15 02 00 00 00 00 00 00 00 00 00 00
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Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000021549485B10, 16 bytes long.
Data: <xfHI > 78 66 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021549486100, 16 bytes long.
Data: <PfHI > 50 66 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000215494853E0, 16 bytes long.
Data: <(fHI > 28 66 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000215494859D0, 16 bytes long.
Data: < fHI > 00 66 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021549484DF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000021549486290, 16 bytes long.
Data: < GI > 18 07 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000215494811B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000021549485AC0, 16 bytes long.
Data: <ð GI > F0 06 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021549485FC0, 16 bytes long.
Data: <È GI > C8 06 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021549485980, 16 bytes long.
Data: <  GI > A0 06 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021549485DE0, 16 bytes long.
Data: <x GI > 78 06 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000215494857F0, 16 bytes long.
Data: <P GI > 50 06 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021549485700, 16 bytes long.
Data: <( GI > 28 06 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021549481750, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000021549485BB0, 16 bytes long.
Data: < GI > 00 06 47 49 15 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021549470600, 320 bytes long.
Data: <°[HI P HI > B0 5B 48 49 15 02 00 00 50 17 48 49 15 02 00 00
{277} normal block at 0x0000021549485F70, 16 bytes long.
Data: <àeHI > E0 65 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021549485660, 16 bytes long.
Data: <¸eHI > B8 65 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021549480B50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000215494861A0, 16 bytes long.
Data: < eHI > 90 65 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021549480CD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000021549486060, 16 bytes long.
Data: <ØdHI > D8 64 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021549485F20, 16 bytes long.
Data: <°dHI > B0 64 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021549486330, 16 bytes long.
Data: < dHI > 88 64 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021549485930, 16 bytes long.
Data: <`dHI > 60 64 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021549485ED0, 16 bytes long.
Data: <8dHI > 38 64 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021549485E80, 16 bytes long.
Data: < dHI > 10 64 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000215494862E0, 16 bytes long.
Data: <ÐGHI > D0 47 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000215494847D0, 40 bytes long.
Data: <àbHI À K > E0 62 48 49 15 02 00 00 C0 81 13 4B 15 02 00 00
{263} normal block at 0x0000021549485E30, 16 bytes long.
Data: <ðcHI > F0 63 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021549485480, 16 bytes long.
Data: <ÈcHI > C8 63 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021549481510, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000021549485B60, 16 bytes long.
Data: < cHI > A0 63 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000215494863A0, 992 bytes long.
Data: <`[HI HI > 60 5B 48 49 15 02 00 00 10 15 48 49 15 02 00 00
{95} normal block at 0x0000021549481270, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002154947DD60, 16 bytes long.
Data: <  HI > A0 07 48 49 15 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000215494807A0, 40 bytes long.
Data: <`ÝGI p HI > 60 DD 47 49 15 02 00 00 70 12 48 49 15 02 00 00
{72} normal block at 0x000002154947DAE0, 16 bytes long.
Data: < ê ·ö > 80 EA 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002154947D9F0, 16 bytes long.
Data: <@é ·ö > 40 E9 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002154947D4A0, 16 bytes long.
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{69} normal block at 0x000002154947DF40, 16 bytes long.
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{68} normal block at 0x000002154947D090, 16 bytes long.
Data: <P ·ö > 50 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002154947DC20, 16 bytes long.
Data: <0 ·ö > 30 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002154947D450, 16 bytes long.
Data: <à ·ö > E0 02 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002154947DBD0, 16 bytes long.
Data: < ·ö > 10 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002154947DA90, 16 bytes long.
Data: <p ·ö > 70 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002154947DEF0, 16 bytes long.
Data: < À ·ö > 18 C0 16 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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