Task 38644438
| Name | shp2_A03_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2594_2 |
| Workunit | 31589603 |
| Created | 8 May 2026, 16:36:15 UTC |
| Sent | 8 May 2026, 16:36:19 UTC |
| Report deadline | 13 May 2026, 16:36:19 UTC |
| Received | 8 May 2026, 18:51:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631156 |
| Run time | 2 hours 13 min 19 sec |
| CPU time | 2 hours 3 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,231.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 782.35 MB |
| Peak swap size | 2.32 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
09:38:23 (22256): wrapper (7.9.26016): starting
09:38:23 (22256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
09:38:27 (22256): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:38:27 (22256): 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
11:50:09 (22256): C:/Windows/system32/cmd.exe exited; CPU time 7432.812500
11:50:09 (22256): app exit status: 0x16
11:50:09 (22256): 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: 94708679 bytes.
Dumping objects ->
{3835259} normal block at 0x000002BABB8566E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x000002BABB855AA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x000002BABB8567C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835226} normal block at 0x000002BABB856050, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000002BABB8561A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835184} normal block at 0x000002BABB7FA940, 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) : {3835170} normal block at 0x000002BAB9C2AEA0, 8 bytes long.
Data: < À¹º > 00 00 C0 B9 BA 02 00 00
{3833949} normal block at 0x000002BAB9C2ADB0, 8 bytes long.
Data: <ʐuȼ > A0 EA 75 BB BA 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002BAB9C2F050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BAB9C15DE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000002BAB9C26360, 16 bytes long.
Data: <H ùº > 48 11 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BAB9C25960, 16 bytes long.
Data: < ùº > 20 11 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002BAB9C2C450, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000002BAB9C262C0, 16 bytes long.
Data: <ø ùº > F8 10 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BAB9C26450, 16 bytes long.
Data: <Рùº > D0 10 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002BAB9C258C0, 16 bytes long.
Data: <¨ ùº > A8 10 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002BAB9C26270, 16 bytes long.
Data: < ùº > 80 10 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BAB9C2A520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000002BAB9C25FA0, 16 bytes long.
Data: <x]Á¹º > 78 5D C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BAB9C2C330, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000002BAB9C25870, 16 bytes long.
Data: <P]Á¹º > 50 5D C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BAB9C25C30, 16 bytes long.
Data: <(]Á¹º > 28 5D C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002BAB9C25820, 16 bytes long.
Data: < ]Á¹º > 00 5D C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BAB9C257D0, 16 bytes long.
Data: <Ø\Á¹º > D8 5C C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002BAB9C2AD10, 16 bytes long.
Data: <°\Á¹º > B0 5C C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BAB9C2ABD0, 16 bytes long.
Data: < \Á¹º > 88 5C C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BAB9C2C210, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000002BAB9C2AD60, 16 bytes long.
Data: <`\Á¹º > 60 5C C1 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BAB9C15C60, 320 bytes long.
Data: <`­Â¹º ¹º > 60 AD C2 B9 BA 02 00 00 10 C2 C2 B9 BA 02 00 00
{270} normal block at 0x000002BAB9C2ACC0, 16 bytes long.
Data: <` ùº > 60 10 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BAB9C2AB80, 16 bytes long.
Data: <8 ùº > 38 10 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BAB9C2BA90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000002BAB9C2AB30, 16 bytes long.
Data: < ùº > 10 10 C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BAB9C2C3F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000002BAB9C2AAE0, 16 bytes long.
Data: <X ùº > 58 0F C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002BAB9C2AF40, 16 bytes long.
Data: <0 ùº > 30 0F C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BAB9C2AA90, 16 bytes long.
Data: < ùº > 08 0F C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BAB9C2AE50, 16 bytes long.
Data: <à ùº > E0 0E C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002BAB9C2B1C0, 16 bytes long.
Data: <¸ ùº > B8 0E C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BAB9C2B0D0, 16 bytes long.
Data: < ùº > 90 0E C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002BAB9C2AE00, 16 bytes long.
Data: <ð¢Â¹º > F0 A2 C2 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002BAB9C2A2F0, 40 bytes long.
Data: < ®Â¹º @© »º > 00 AE C2 B9 BA 02 00 00 40 A9 7F BB BA 02 00 00
{256} normal block at 0x000002BAB9C2AC70, 16 bytes long.
Data: <p ùº > 70 0E C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002BAB9C2B170, 16 bytes long.
Data: <H ùº > 48 0E C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002BAB9C2C7B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000002BAB9C2AC20, 16 bytes long.
Data: < ùº > 20 0E C3 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002BAB9C30E20, 992 bytes long.
Data: < ¬Â¹º °Ç¹º > 20 AC C2 B9 BA 02 00 00 B0 C7 C2 B9 BA 02 00 00
{88} normal block at 0x000002BAB9C2BA30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000002BAB9C26130, 16 bytes long.
Data: < ¢Â¹º > 80 A2 C2 B9 BA 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002BAB9C2A280, 40 bytes long.
Data: <0a¹º 0ºÂ¹º > 30 61 C2 B9 BA 02 00 00 30 BA C2 B9 BA 02 00 00
{65} normal block at 0x000002BAB9C26310, 16 bytes long.
Data: < ꤰ÷ > 80 EA A4 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BAB9C26040, 16 bytes long.
Data: <@餰÷ > 40 E9 A4 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BAB9C25B90, 16 bytes long.
Data: <øW¡°÷ > F8 57 A1 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BAB9C25B40, 16 bytes long.
Data: <ØW¡°÷ > D8 57 A1 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BAB9C26090, 16 bytes long.
Data: <P ¡°÷ > 50 04 A1 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002BAB9C26540, 16 bytes long.
Data: <0 ¡°÷ > 30 04 A1 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002BAB9C25F00, 16 bytes long.
Data: <à ¡°÷ > E0 02 A1 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002BAB9C264A0, 16 bytes long.
Data: < ¡°÷ > 10 04 A1 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002BAB9C260E0, 16 bytes long.
Data: <p ¡°÷ > 70 04 A1 B0 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002BAB9C25E60, 16 bytes long.
Data: < ÀŸ°÷ > 18 C0 9F B0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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