Task 38699761
| Name | test_24-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND5653_1 |
| Workunit | 31636174 |
| Created | 5 Nov 2026, 11:06:41 UTC |
| Sent | 5 Nov 2026, 11:06:45 UTC |
| Report deadline | 10 Nov 2026, 11:06:45 UTC |
| Received | 5 Nov 2026, 12:31:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 11 min 44 sec |
| CPU time | 7 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 643.37 MB |
| Peak swap size | 3.67 GB |
| Peak disk usage | 4.20 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
13:22:41 (9004): wrapper (7.9.26016): starting
13:22:41 (9004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
13:22:44 (9004): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:22:44 (9004): 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
13:30:50 (9004): C:/Windows/system32/cmd.exe exited; CPU time 428.343750
13:30:50 (9004): app exit status: 0x16
13:30:50 (9004): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 4889825 bytes.
Dumping objects ->
{3835132} normal block at 0x000001AB6DE38000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835121} normal block at 0x000001AB6DE38540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835110} normal block at 0x000001AB6DE38D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835099} normal block at 0x000001AB6DE38CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835088} normal block at 0x000001AB6DE38D20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835057} normal block at 0x000001AB6FA14AD0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x000001AB6DE6D040, 145 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) : {3835043} normal block at 0x000001AB6DE08660, 8 bytes long.
Data: < Üm« > 00 00 DC 6D AB 01 00 00
{3834495} normal block at 0x000001AB6DE6CB60, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001AB6DE08520, 8 bytes long.
Data: < 0§o« > 90 30 A7 6F AB 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001AB6DE13880, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AB6DDFE720, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001AB6DE15590, 16 bytes long.
Data: <X]ám« > 58 5D E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AB6DE14D20, 16 bytes long.
Data: <0]ám« > 30 5D E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AB6DE0C760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001AB6DE15810, 16 bytes long.
Data: < ]ám« > 08 5D E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AB6DE148C0, 16 bytes long.
Data: <à\ám« > E0 5C E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AB6DE15270, 16 bytes long.
Data: <¸\ám« > B8 5C E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AB6DE15770, 16 bytes long.
Data: < \ám« > 90 5C E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AB6DE0E3A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001AB6DE154F0, 16 bytes long.
Data: < ààm« > 18 E0 E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AB6DE0CBE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001AB6DE15630, 16 bytes long.
Data: <ðßàm« > F0 DF E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AB6DE14B90, 16 bytes long.
Data: <Èßàm« > C8 DF E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AB6DE14F50, 16 bytes long.
Data: < ßàm« > A0 DF E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AB6DE151D0, 16 bytes long.
Data: <xßàm« > 78 DF E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AB6DE14A50, 16 bytes long.
Data: <Pßàm« > 50 DF E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AB6DE15130, 16 bytes long.
Data: <(ßàm« > 28 DF E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AB6DE0D3C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001AB6DE14E60, 16 bytes long.
Data: < ßàm« > 00 DF E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AB6DE0DF00, 320 bytes long.
Data: <`Nám« ÀÓàm« > 60 4E E1 6D AB 01 00 00 C0 D3 E0 6D AB 01 00 00
{273} normal block at 0x000001AB6DE15720, 16 bytes long.
Data: <p\ám« > 70 5C E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AB6DE14CD0, 16 bytes long.
Data: <H\ám« > 48 5C E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AB6DE0D360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001AB6DE149B0, 16 bytes long.
Data: < \ám« > 20 5C E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AB6DE0CB20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001AB6DE14EB0, 16 bytes long.
Data: <h[ám« > 68 5B E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AB6DE14F00, 16 bytes long.
Data: <@[ám« > 40 5B E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AB6DE154A0, 16 bytes long.
Data: < [ám« > 18 5B E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AB6DE15540, 16 bytes long.
Data: <ðZám« > F0 5A E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AB6DE15360, 16 bytes long.
Data: <ÈZám« > C8 5A E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AB6DE15450, 16 bytes long.
Data: < Zám« > A0 5A E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AB6DE15400, 16 bytes long.
Data: <àèàm« > E0 E8 E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AB6DE0E8E0, 40 bytes long.
Data: < Tám« ÐJ¡o« > 00 54 E1 6D AB 01 00 00 D0 4A A1 6F AB 01 00 00
{259} normal block at 0x000001AB6DE153B0, 16 bytes long.
Data: < Zám« > 80 5A E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001AB6DE14C80, 16 bytes long.
Data: <XZám« > 58 5A E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AB6DE0C640, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001AB6DE155E0, 16 bytes long.
Data: <0Zám« > 30 5A E1 6D AB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001AB6DE15A30, 992 bytes long.
Data: <àUám« @Æàm« > E0 55 E1 6D AB 01 00 00 40 C6 E0 6D AB 01 00 00
{91} normal block at 0x000001AB6DE0D2A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001AB6DE08C00, 16 bytes long.
Data: < äàm« > 10 E4 E0 6D AB 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001AB6DE0E410, 40 bytes long.
Data: < Œàm«  Òàm« > 00 8C E0 6D AB 01 00 00 A0 D2 E0 6D AB 01 00 00
{68} normal block at 0x000001AB6DE08480, 16 bytes long.
Data: < ê ö > 80 EA 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AB6DE082A0, 16 bytes long.
Data: <@é ö > 40 E9 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AB6DE08610, 16 bytes long.
Data: <øW ö > F8 57 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AB6DE083E0, 16 bytes long.
Data: <ØW ö > D8 57 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AB6DE080C0, 16 bytes long.
Data: <P ö > 50 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AB6DE08250, 16 bytes long.
Data: <0 ö > 30 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AB6DE07F80, 16 bytes long.
Data: <à ö > E0 02 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AB6DE085C0, 16 bytes long.
Data: < ö > 10 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AB6DE08200, 16 bytes long.
Data: <p ö > 70 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AB6DE08B10, 16 bytes long.
Data: < À ö > 18 C0 13 16 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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