Task 38680429
| Name | test_401-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND8527_0 |
| Workunit | 31622150 |
| Created | 26 Oct 2026, 23:55:24 UTC |
| Sent | 26 Oct 2026, 23:55:38 UTC |
| Report deadline | 31 Oct 2026, 23:55:38 UTC |
| Received | 27 Oct 2026, 0:29:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 32 min 14 sec |
| CPU time | 30 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,390.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 643.59 MB |
| Peak swap size | 5.15 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:55:10 (28092): wrapper (7.9.26016): starting
16:55:10 (28092): 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
16:55:12 (28092): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:55:12 (28092): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
17:26:05 (28092): C:/Windows/system32/cmd.exe exited; CPU time 1822.625000
17:26:05 (28092): app exit status: 0x16
17:26:05 (28092): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 34000897 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001E612B844B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001E612B84440, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x000001E612B847C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001E612B84670, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x000001E61492B030, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835115} normal block at 0x000001E612B7FC00, 8 bytes long.
Data: < æ > 00 00 05 13 E6 01 00 00
{3833963} normal block at 0x000001E612B7F6B0, 8 bytes long.
Data: < 6 æ > 80 36 98 14 E6 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E612B80A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E612B75CD0, 80 bytes long.
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{297} normal block at 0x000001E612B86000, 16 bytes long.
Data: <(S¸ æ > 28 53 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E612B856A0, 16 bytes long.
Data: < S¸ æ > 00 53 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E612B7ECC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001E612B85880, 16 bytes long.
Data: <ØR¸ æ > D8 52 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E612B85FB0, 16 bytes long.
Data: <°R¸ æ > B0 52 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E612B85F60, 16 bytes long.
Data: < R¸ æ > 88 52 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E612B85DD0, 16 bytes long.
Data: <`R¸ æ > 60 52 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E612B846E0, 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 0x000001E612B86280, 16 bytes long.
Data: <8Ž· æ > 38 8E B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E612B7F200, 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 0x000001E612B85D30, 16 bytes long.
Data: < Ž· æ > 10 8E B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E612B85510, 16 bytes long.
Data: <è · æ > E8 8D B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E612B86140, 16 bytes long.
Data: <À · æ > C0 8D B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E612B85F10, 16 bytes long.
Data: < · æ > 98 8D B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E612B85600, 16 bytes long.
Data: <p · æ > 70 8D B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E612B86320, 16 bytes long.
Data: <H · æ > 48 8D B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E612B7EC00, 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 0x000001E612B861E0, 16 bytes long.
Data: < · æ > 20 8D B7 12 E6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E612B78D20, 320 bytes long.
Data: <àa¸ æ ì· æ > E0 61 B8 12 E6 01 00 00 00 EC B7 12 E6 01 00 00
{277} normal block at 0x000001E612B862D0, 16 bytes long.
Data: <@R¸ æ > 40 52 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E612B85C90, 16 bytes long.
Data: < R¸ æ > 18 52 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E612B7EA20, 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 0x000001E612B85470, 16 bytes long.
Data: <ðQ¸ æ > F0 51 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E612B7EFC0, 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 0x000001E612B86190, 16 bytes long.
Data: <8Q¸ æ > 38 51 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E612B85EC0, 16 bytes long.
Data: < Q¸ æ > 10 51 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E612B86050, 16 bytes long.
Data: <èP¸ æ > E8 50 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E612B85920, 16 bytes long.
Data: <ÀP¸ æ > C0 50 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E612B86230, 16 bytes long.
Data: < P¸ æ > 98 50 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E612B80240, 16 bytes long.
Data: <pP¸ æ > 70 50 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E612B801F0, 16 bytes long.
Data: < I¸ æ > 80 49 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E612B84980, 40 bytes long.
Data: <ð ¸ æ 0°’ æ > F0 01 B8 12 E6 01 00 00 30 B0 92 14 E6 01 00 00
{263} normal block at 0x000001E612B801A0, 16 bytes long.
Data: <PP¸ æ > 50 50 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E612B800B0, 16 bytes long.
Data: <(P¸ æ > 28 50 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E612B7E6C0, 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 0x000001E612B7F840, 16 bytes long.
Data: < P¸ æ > 00 50 B8 12 E6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E612B85000, 992 bytes long.
Data: <@ø· æ Àæ· æ > 40 F8 B7 12 E6 01 00 00 C0 E6 B7 12 E6 01 00 00
{95} normal block at 0x000001E612B7EF00, 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 0x000001E612B7F9D0, 16 bytes long.
Data: <°Ò¶ æ > B0 D2 B6 12 E6 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001E612B6D2B0, 40 bytes long.
Data: <Ðù· æ ï· æ > D0 F9 B7 12 E6 01 00 00 00 EF B7 12 E6 01 00 00
{72} normal block at 0x000001E612B7FED0, 16 bytes long.
Data: < ê t÷ > 80 EA 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E612B7F660, 16 bytes long.
Data: <@é t÷ > 40 E9 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E612B7F7A0, 16 bytes long.
Data: <øW t÷ > F8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E612B7FA70, 16 bytes long.
Data: <ØW t÷ > D8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E612B7F7F0, 16 bytes long.
Data: <P t÷ > 50 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E612B80290, 16 bytes long.
Data: <0 t÷ > 30 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E612B7FB10, 16 bytes long.
Data: <à t÷ > E0 02 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E612B80010, 16 bytes long.
Data: < t÷ > 10 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E612B7F610, 16 bytes long.
Data: <p t÷ > 70 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E612B7F570, 16 bytes long.
Data: < À t÷ > 18 C0 0D 74 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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