Task 38667871
| Name | test_282-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND5585_0 |
| Workunit | 31610451 |
| Created | 25 Oct 2026, 9:44:59 UTC |
| Sent | 25 Oct 2026, 9:45:10 UTC |
| Report deadline | 30 Oct 2026, 9:45:10 UTC |
| Received | 25 Oct 2026, 10:03:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646373 |
| Run time | 5 min 4 sec |
| CPU time | 3 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,200.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 669.20 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 1.57 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>
05:57:49 (16564): wrapper (7.9.26016): starting
05:57:49 (16564): 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
05:57:50 (16564): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:57:50 (16564): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
06:02:15 (16564): C:/Windows/system32/cmd.exe exited; CPU time 223.875000
06:02:15 (16564): app exit status: 0x16
06:02:15 (16564): 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: 3345295 bytes.
Dumping objects ->
{3835514} normal block at 0x000001BA93F34640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835503} normal block at 0x000001BA93F34480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835492} normal block at 0x000001BA93F34410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835481} normal block at 0x000001BA93F34870, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x000001BA93F34800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835439} normal block at 0x000001BA95B67C40, 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) : {3835426} normal block at 0x000001BA93F2F3B0, 8 bytes long.
Data: < JӼ > 00 00 4A 94 BA 01 00 00
{3833959} normal block at 0x000001BA93F2F090, 8 bytes long.
Data: < F¼•º > 20 46 BC 95 BA 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BA93F305C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BA93F268C0, 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 0x000001BA93F35480, 16 bytes long.
Data: <Hdó“º > 48 64 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BA93F359D0, 16 bytes long.
Data: < dó“º > 20 64 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BA93F2F9B0, 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 0x000001BA93F35ED0, 16 bytes long.
Data: <øcó“º > F8 63 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BA93F35700, 16 bytes long.
Data: <Ðcó“º > D0 63 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BA93F35570, 16 bytes long.
Data: <¨có“º > A8 63 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BA93F357A0, 16 bytes long.
Data: < có“º > 80 63 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BA93F34720, 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 0x000001BA93F35E80, 16 bytes long.
Data: <È ò“º > C8 8D F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BA93F301F0, 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 0x000001BA93F355C0, 16 bytes long.
Data: <  ò“º > A0 8D F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BA93F353E0, 16 bytes long.
Data: <x ò“º > 78 8D F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BA93F351B0, 16 bytes long.
Data: <P ò“º > 50 8D F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BA93F35BB0, 16 bytes long.
Data: <( ò“º > 28 8D F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BA93F36060, 16 bytes long.
Data: < ò“º > 00 8D F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BA93F35B10, 16 bytes long.
Data: <ØŒò“º > D8 8C F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BA93F2F6B0, 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 0x000001BA93F35160, 16 bytes long.
Data: <°Œò“º > B0 8C F2 93 BA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BA93F28CB0, 320 bytes long.
Data: <`Qó“º °öò“º > 60 51 F3 93 BA 01 00 00 B0 F6 F2 93 BA 01 00 00
{275} normal block at 0x000001BA93F35A70, 16 bytes long.
Data: <`có“º > 60 63 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BA93F352A0, 16 bytes long.
Data: <8có“º > 38 63 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BA93F2FE90, 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 0x000001BA93F35250, 16 bytes long.
Data: < có“º > 10 63 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BA93F2F7D0, 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 0x000001BA93F35D90, 16 bytes long.
Data: <Xbó“º > 58 62 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BA93F35930, 16 bytes long.
Data: <0bó“º > 30 62 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BA93F36010, 16 bytes long.
Data: < bó“º > 08 62 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BA93F35980, 16 bytes long.
Data: <àaó“º > E0 61 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BA93F358E0, 16 bytes long.
Data: <¸aó“º > B8 61 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BA93F35430, 16 bytes long.
Data: < aó“º > 90 61 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BA93F35C50, 16 bytes long.
Data: <°Fó“º > B0 46 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BA93F346B0, 40 bytes long.
Data: <P\ó“º @|¶•º > 50 5C F3 93 BA 01 00 00 40 7C B6 95 BA 01 00 00
{261} normal block at 0x000001BA93F35E30, 16 bytes long.
Data: <paó“º > 70 61 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BA93F360B0, 16 bytes long.
Data: <Haó“º > 48 61 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BA93F2FD10, 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 0x000001BA93F354D0, 16 bytes long.
Data: < aó“º > 20 61 F3 93 BA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BA93F36120, 992 bytes long.
Data: <ÐTó“º ýò“º > D0 54 F3 93 BA 01 00 00 10 FD F2 93 BA 01 00 00
{93} normal block at 0x000001BA93F2F890, 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 0x000001BA93F2F040, 16 bytes long.
Data: < îñ“º > 90 EE F1 93 BA 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001BA93F1EE90, 40 bytes long.
Data: <@ðò“º øò“º > 40 F0 F2 93 BA 01 00 00 90 F8 F2 93 BA 01 00 00
{70} normal block at 0x000001BA93F2E910, 16 bytes long.
Data: < êèÍ÷ > 80 EA E8 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BA93F2E5F0, 16 bytes long.
Data: <@éèÍ÷ > 40 E9 E8 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BA93F2EAF0, 16 bytes long.
Data: <øWåÍ÷ > F8 57 E5 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BA93F2EFA0, 16 bytes long.
Data: <ØWåÍ÷ > D8 57 E5 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BA93F2F310, 16 bytes long.
Data: <P åÍ÷ > 50 04 E5 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BA93F2ED20, 16 bytes long.
Data: <0 åÍ÷ > 30 04 E5 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BA93F2E960, 16 bytes long.
Data: <à åÍ÷ > E0 02 E5 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BA93F2E6E0, 16 bytes long.
Data: < åÍ÷ > 10 04 E5 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BA93F2F2C0, 16 bytes long.
Data: <p åÍ÷ > 70 04 E5 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BA93F2ECD0, 16 bytes long.
Data: < ÀãÍ÷ > 18 C0 E3 CD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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