Task 38643438
| Name | shp2_A14_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5943_4 |
| Workunit | 31589666 |
| Created | 7 May 2026, 13:56:50 UTC |
| Sent | 7 May 2026, 13:56:51 UTC |
| Report deadline | 12 May 2026, 13:56:51 UTC |
| Received | 8 May 2026, 1:44:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652496 |
| Run time | 18 min 10 sec |
| CPU time | 17 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,674.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.86 MB |
| Peak swap size | 10.05 GB |
| Peak disk usage | 2.81 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>
11:26:46 (10672): wrapper (7.9.26016): starting
11:26:46 (10672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
11:26:48 (10672): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:26:48 (10672): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
11:43:45 (10672): C:/Windows/system32/cmd.exe exited; CPU time 1057.671875
11:43:45 (10672): app exit status: 0x16
11:43:45 (10672): 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: 13475949 bytes.
Dumping objects ->
{3835258} normal block at 0x00000221919811E0, 48 bytes long.
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{3835247} normal block at 0x0000022191981330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x0000022191980B50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835225} normal block at 0x0000022191981250, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x0000022191980840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835183} normal block at 0x0000022191A80B10, 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 0x000002218FDE04B0, 8 bytes long.
Data: < × ! > 00 00 D7 8F 21 02 00 00
{3833963} normal block at 0x000002218FDDFC40, 8 bytes long.
Data: <ÐÃ ‘! > D0 C3 98 91 21 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002218FDCB9E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002218FDDDCB0, 80 bytes long.
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{297} normal block at 0x000002218FDE0460, 16 bytes long.
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{296} normal block at 0x000002218FDDFE70, 16 bytes long.
Data: < Þ ! > 10 0E DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002218FDD98C0, 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 0x000002218FDDFD30, 16 bytes long.
Data: <è Þ ! > E8 0D DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
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Data: <À Þ ! > C0 0D DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002218FDE09B0, 16 bytes long.
Data: < Þ ! > 98 0D DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002218FDE0190, 16 bytes long.
Data: <p Þ ! > 70 0D DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002218FDDBD50, 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 0x000002218FDDFE20, 16 bytes long.
Data: <È„Ü ! > C8 84 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002218FDD9D40, 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 0x000002218FDE0960, 16 bytes long.
Data: < „Ü ! > A0 84 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002218FDE0410, 16 bytes long.
Data: <x„Ü ! > 78 84 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002218FDE07D0, 16 bytes long.
Data: <P„Ü ! > 50 84 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002218FDE0A00, 16 bytes long.
Data: <(„Ü ! > 28 84 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002218FDE0140, 16 bytes long.
Data: < „Ü ! > 00 84 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002218FDDFCE0, 16 bytes long.
Data: <ØƒÜ ! > D8 83 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002218FDD96E0, 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 0x000002218FDDFBA0, 16 bytes long.
Data: <°ƒÜ ! > B0 83 DC 8F 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002218FDC83B0, 320 bytes long.
Data: < ûÝ ! à–Ý ! > A0 FB DD 8F 21 02 00 00 E0 96 DD 8F 21 02 00 00
{277} normal block at 0x000002218FDE0320, 16 bytes long.
Data: <P Þ ! > 50 0D DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002218FDE00A0, 16 bytes long.
Data: <( Þ ! > 28 0D DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002218FDD9680, 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 0x000002218FDE06E0, 16 bytes long.
Data: < Þ ! > 00 0D DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002218FDD9860, 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 0x000002218FDDFC90, 16 bytes long.
Data: <H Þ ! > 48 0C DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002218FDE0050, 16 bytes long.
Data: < Þ ! > 20 0C DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002218FDE03C0, 16 bytes long.
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{269} normal block at 0x000002218FDE00F0, 16 bytes long.
Data: <Ð Þ ! > D0 0B DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002218FDE0000, 16 bytes long.
Data: <¨ Þ ! > A8 0B DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002218FDDFFB0, 16 bytes long.
Data: < Þ ! > 80 0B DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002218FDE0AA0, 16 bytes long.
Data: < ·Ý ! > A0 B7 DD 8F 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002218FDDB7A0, 40 bytes long.
Data: <  Þ ! ¨‘! > A0 0A DE 8F 21 02 00 00 10 0B A8 91 21 02 00 00
{263} normal block at 0x000002218FDE0780, 16 bytes long.
Data: <` Þ ! > 60 0B DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002218FDDFEC0, 16 bytes long.
Data: <8 Þ ! > 38 0B DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002218FDDA280, 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 0x000002218FDDFF60, 16 bytes long.
Data: < Þ ! > 10 0B DE 8F 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002218FDE0B10, 992 bytes long.
Data: <`ÿÝ ! ¢Ý ! > 60 FF DD 8F 21 02 00 00 80 A2 DD 8F 21 02 00 00
{95} normal block at 0x000002218FDD9620, 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 0x000002218FDCAED0, 16 bytes long.
Data: < ¼Ý ! > 00 BC DD 8F 21 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002218FDDBC00, 40 bytes long.
Data: <Ð®Ü ! –Ý ! > D0 AE DC 8F 21 02 00 00 20 96 DD 8F 21 02 00 00
{72} normal block at 0x000002218FDCA9D0, 16 bytes long.
Data: < ê j÷ > 80 EA 1D 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002218FDCB600, 16 bytes long.
Data: <@é j÷ > 40 E9 1D 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002218FDCAD40, 16 bytes long.
Data: <øW j÷ > F8 57 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002218FDCAA70, 16 bytes long.
Data: <ØW j÷ > D8 57 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002218FDCA980, 16 bytes long.
Data: <P j÷ > 50 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002218FDCAE80, 16 bytes long.
Data: <0 j÷ > 30 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002218FDCB560, 16 bytes long.
Data: <à j÷ > E0 02 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002218FDCB510, 16 bytes long.
Data: < j÷ > 10 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002218FDCAE30, 16 bytes long.
Data: <p j÷ > 70 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002218FDCACA0, 16 bytes long.
Data: < À j÷ > 18 C0 18 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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