Task 38644031
| Name | shp2_A20_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3780_5 |
| Workunit | 31589698 |
| Created | 8 May 2026, 1:42:06 UTC |
| Sent | 8 May 2026, 1:42:14 UTC |
| Report deadline | 13 May 2026, 1:42:14 UTC |
| Received | 8 May 2026, 2:42:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632103 |
| Run time | 59 min 39 sec |
| CPU time | 59 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,331.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.84 MB |
| Peak swap size | 10.03 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>
03:43:08 (2792): wrapper (7.9.26016): starting
03:43:08 (2792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
03:43:10 (2792): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:43:10 (2792): 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
04:40:55 (2792): C:/Windows/system32/cmd.exe exited; CPU time 3579.281250
04:40:55 (2792): app exit status: 0x16
04:40:55 (2792): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 43642651 bytes.
Dumping objects ->
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{3835329} normal block at 0x00000202C4F91090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835318} normal block at 0x00000202C4F90CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835307} normal block at 0x00000202C4F90AE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x00000202C4F90C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835265} normal block at 0x00000202C503CA30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x00000202C4F9D7E0, 140 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) : {3835251} normal block at 0x00000202C3317230, 8 bytes long.
Data: < (Ã > 00 00 28 C3 02 02 00 00
{3834606} normal block at 0x00000202C4F9DBF0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: <°µ4Ã > B0 B5 34 C3 02 02 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x00000202C3321240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000202C3322140, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: < :2Ã > 80 3A 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
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Data: <0:2Ã > 30 3A 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
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{298} normal block at 0x00000202C331BB60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x00000202C3322A00, 16 bytes long.
Data: <(¾0Ã > 28 BE 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000202C331DBC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x00000202C33230E0, 16 bytes long.
Data: < ¾0Ã > 00 BE 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000202C33228C0, 16 bytes long.
Data: <ؽ0à > D8 BD 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000202C3322780, 16 bytes long.
Data: <°½0Ã > B0 BD 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000202C33231D0, 16 bytes long.
Data: < ½0Ã > 88 BD 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000202C3323180, 16 bytes long.
Data: <`½0Ã > 60 BD 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000202C33226E0, 16 bytes long.
Data: <8½0Ã > 38 BD 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000202C331CE40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x00000202C3322B90, 16 bytes long.
Data: < ½0Ã > 10 BD 30 C3 02 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000202C330BD10, 320 bytes long.
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{284} normal block at 0x00000202C3322CD0, 16 bytes long.
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{283} normal block at 0x00000202C331D260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x00000202C3322690, 16 bytes long.
Data: <p92Ã > 70 39 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000202C331D800, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: < 82Ã > 90 38 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000202C33224B0, 16 bytes long.
Data: <h82Ã > 68 38 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000202C3322960, 16 bytes long.
Data: <@82Ã > 40 38 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000202C3322C80, 16 bytes long.
Data: < 82Ã > 18 38 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
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Data: <ð72Ã > F0 37 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
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{272} normal block at 0x00000202C331BAF0, 40 bytes long.
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{271} normal block at 0x00000202C3322910, 16 bytes long.
Data: <Ð72Ã > D0 37 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000202C3322550, 16 bytes long.
Data: <¨72Ã > A8 37 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000202C331D8C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x00000202C3322870, 16 bytes long.
Data: < 72Ã > 80 37 32 C3 02 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000202C3323780, 992 bytes long.
Data: <p(2Ã ÀØ1Ã > 70 28 32 C3 02 02 00 00 C0 D8 31 C3 02 02 00 00
{103} normal block at 0x00000202C331D9E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x00000202C3317050, 16 bytes long.
Data: <°µ1Ã > B0 B5 31 C3 02 02 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x00000202C331B5B0, 40 bytes long.
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{80} normal block at 0x00000202C3316F10, 16 bytes long.
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{79} normal block at 0x00000202C3317140, 16 bytes long.
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{78} normal block at 0x00000202C3316D30, 16 bytes long.
Data: <øWïtö > F8 57 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000202C3317550, 16 bytes long.
Data: <ØWïtö > D8 57 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000202C3316CE0, 16 bytes long.
Data: <P ïtö > 50 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000202C33168D0, 16 bytes long.
Data: <0 ïtö > 30 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000202C3317460, 16 bytes long.
Data: <à ïtö > E0 02 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000202C3316B50, 16 bytes long.
Data: < ïtö > 10 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000202C3316740, 16 bytes long.
Data: <p ïtö > 70 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000202C3317690, 16 bytes long.
Data: < Àítö > 18 C0 ED 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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