Task 38649647
| Name | test_106-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND0563_0 |
| Workunit | 31594253 |
| Created | 23 Oct 2026, 21:47:45 UTC |
| Sent | 23 Oct 2026, 22:40:07 UTC |
| Report deadline | 28 Oct 2026, 22:40:07 UTC |
| Received | 24 Oct 2026, 5:27:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 563109 |
| Run time | 24 min 47 sec |
| CPU time | 19 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 637.62 MB |
| Peak swap size | 2.23 GB |
| Peak disk usage | 4.08 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>
23:03:58 (6720): wrapper (7.9.26016): starting
23:03:58 (6720): 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
23:04:01 (6720): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:04:01 (6720): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
23:25:55 (6720): C:/Windows/system32/cmd.exe exited; CPU time 1145.062500
23:25:55 (6720): app exit status: 0x16
23:25:55 (6720): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 14369543 bytes.
Dumping objects ->
{3835251} normal block at 0x000001CBAB7F5380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001CBAB7F4A50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001CBAB7F52A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x000001CBAB7F5310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x000001CBAB7F4CF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x000001CBAB6DB6C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x000001CBA9AA2130, 235 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) : {3835162} normal block at 0x000001CBA9A96270, 8 bytes long.
Data: < V«Ë > 00 00 56 AB CB 01 00 00
{3834555} normal block at 0x000001CBA9AA2720, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001CBA9A962C0, 8 bytes long.
Data: < !±©Ë > 80 21 B1 A9 CB 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001CBA9A9FE40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CBA9A8A990, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001CBA9AA1AB0, 16 bytes long.
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{287} normal block at 0x000001CBA9AA0DE0, 16 bytes long.
Data: < 6ª©Ë > 10 36 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CBA9A9CC70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001CBA9AA1100, 16 bytes long.
Data: <è5ª©Ë > E8 35 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CBA9AA1A10, 16 bytes long.
Data: <À5ª©Ë > C0 35 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CBA9AA1830, 16 bytes long.
Data: < 5ª©Ë > 98 35 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CBA9AA1740, 16 bytes long.
Data: <p5ª©Ë > 70 35 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CBA9A9B150, 48 bytes long.
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{280} normal block at 0x000001CBA9AA16F0, 16 bytes long.
Data: <8©©Ë > 38 C2 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CBA9A9C8B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001CBA9AA1650, 16 bytes long.
Data: < ©©Ë > 10 C2 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CBA9AA10B0, 16 bytes long.
Data: <èÁ©©Ë > E8 C1 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CBA9AA13D0, 16 bytes long.
Data: <ÀÁ©©Ë > C0 C1 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CBA9AA1060, 16 bytes long.
Data: < Á©©Ë > 98 C1 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CBA9AA1920, 16 bytes long.
Data: <pÁ©©Ë > 70 C1 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CBA9AA1600, 16 bytes long.
Data: <HÁ©©Ë > 48 C1 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CBA9A9CAF0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x000001CBA9AA1470, 16 bytes long.
Data: < Á©©Ë > 20 C1 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CBA9A9C120, 320 bytes long.
Data: <p ª©Ë ðÊ©©Ë > 70 14 AA A9 CB 01 00 00 F0 CA A9 A9 CB 01 00 00
{268} normal block at 0x000001CBA9AA0E80, 16 bytes long.
Data: <P5ª©Ë > 50 35 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CBA9AA0FC0, 16 bytes long.
Data: <(5ª©Ë > 28 35 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CBA9A9C7F0, 32 bytes long.
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{265} normal block at 0x000001CBA9AA17E0, 16 bytes long.
Data: < 5ª©Ë > 00 35 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CBA9A9C730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001CBA9AA15B0, 16 bytes long.
Data: <H4ª©Ë > 48 34 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CBA9AA1560, 16 bytes long.
Data: < 4ª©Ë > 20 34 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CBA9AA1240, 16 bytes long.
Data: <ø3ª©Ë > F8 33 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CBA9AA0F70, 16 bytes long.
Data: <Ð3ª©Ë > D0 33 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CBA9AA11F0, 16 bytes long.
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{258} normal block at 0x000001CBA9AA1C40, 16 bytes long.
Data: < 3ª©Ë > 80 33 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CBA9AA1B50, 16 bytes long.
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{255} normal block at 0x000001CBA9A9B3F0, 40 bytes long.
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{254} normal block at 0x000001CBA9AA1380, 16 bytes long.
Data: <`3ª©Ë > 60 33 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CBA9AA1330, 16 bytes long.
Data: <83ª©Ë > 38 33 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001CBA9A9C790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001CBA9AA14C0, 16 bytes long.
Data: < 3ª©Ë > 10 33 AA A9 CB 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001CBA9AA3310, 992 bytes long.
Data: <À ª©Ë Ç©©Ë > C0 14 AA A9 CB 01 00 00 90 C7 A9 A9 CB 01 00 00
{86} normal block at 0x000001CBA9A9CA90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001CBA9A964A0, 16 bytes long.
Data: <0²©©Ë > 30 B2 A9 A9 CB 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001CBA9A9B230, 40 bytes long.
Data: < d©©Ë Ê©©Ë > A0 64 A9 A9 CB 01 00 00 90 CA A9 A9 CB 01 00 00
{63} normal block at 0x000001CBA9A96DB0, 16 bytes long.
Data: < ê0—ö > 80 EA 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CBA9A969A0, 16 bytes long.
Data: <@é0—ö > 40 E9 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CBA9A96FE0, 16 bytes long.
Data: <øW-—ö > F8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CBA9A96D60, 16 bytes long.
Data: <ØW-—ö > D8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CBA9A96CC0, 16 bytes long.
Data: <P -—ö > 50 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CBA9A96F40, 16 bytes long.
Data: <0 -—ö > 30 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CBA9A96C20, 16 bytes long.
Data: <à -—ö > E0 02 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CBA9A96540, 16 bytes long.
Data: < -—ö > 10 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001CBA9A96EF0, 16 bytes long.
Data: <p -—ö > 70 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001CBA9A96BD0, 16 bytes long.
Data: < À+—ö > 18 C0 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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