Task 38643961
| Name | shp2_A17_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6141_2 |
| Workunit | 31589675 |
| Created | 7 May 2026, 23:52:36 UTC |
| Sent | 7 May 2026, 23:52:42 UTC |
| Report deadline | 12 May 2026, 23:52:42 UTC |
| Received | 8 May 2026, 2:45:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638240 |
| Run time | 40 min 36 sec |
| CPU time | 37 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 836.84 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:04:52 (14056): wrapper (7.9.26016): starting
19:04:52 (14056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
19:04:57 (14056): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:04:57 (14056): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
19:44:01 (14056): C:/Windows/system32/cmd.exe exited; CPU time 2278.062500
19:44:01 (14056): app exit status: 0x16
19:44:01 (14056): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 27239901 bytes.
Dumping objects ->
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{3835299} normal block at 0x000002B8823E4A20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000002B8823E49B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000002B8823E48D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000002B8823E4710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000002B8840D97D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000002B8840EECB0, 102 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) : {3835221} normal block at 0x000002B8823DA9B0, 8 bytes long.
Data: < }‚¸ > 00 00 7D 82 B8 02 00 00
{3834573} normal block at 0x000002B8840EEB50, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002B8823DA820, 8 bytes long.
Data: < ?>‚¸ > 00 3F 3E 82 B8 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B8823E0D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B8823D6860, 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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{293} normal block at 0x000002B8823DF880, 32 bytes long.
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{292} normal block at 0x000002B8823E5AB0, 16 bytes long.
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{291} normal block at 0x000002B8823E5EC0, 16 bytes long.
Data: <°d>‚¸ > B0 64 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B8823E5380, 16 bytes long.
Data: < d>‚¸ > 88 64 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B8823E5650, 16 bytes long.
Data: <`d>‚¸ > 60 64 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B8823E4D30, 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 0x000002B8823E5D80, 16 bytes long.
Data: <ø =‚¸ > F8 8F 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B8823E04E0, 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 0x000002B8823E5C40, 16 bytes long.
Data: <Ð =‚¸ > D0 8F 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B8823E58D0, 16 bytes long.
Data: <¨ =‚¸ > A8 8F 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B8823E5510, 16 bytes long.
Data: < =‚¸ > 80 8F 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B8823E5790, 16 bytes long.
Data: <X =‚¸ > 58 8F 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B8823E6000, 16 bytes long.
Data: <0 =‚¸ > 30 8F 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B8823E5F10, 16 bytes long.
Data: < =‚¸ > 08 8F 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B8823DF7C0, 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 0x000002B8823E5880, 16 bytes long.
Data: <àŽ=‚¸ > E0 8E 3D 82 B8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B8823D8EE0, 320 bytes long.
Data: < X>‚¸ À÷=‚¸ > 80 58 3E 82 B8 02 00 00 C0 F7 3D 82 B8 02 00 00
{275} normal block at 0x000002B8823E5D30, 16 bytes long.
Data: <@d>‚¸ > 40 64 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B8823E5830, 16 bytes long.
Data: < d>‚¸ > 18 64 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B8823E0480, 32 bytes long.
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{272} normal block at 0x000002B8823E5A60, 16 bytes long.
Data: <ðc>‚¸ > F0 63 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B8823DFD00, 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 0x000002B8823E52E0, 16 bytes long.
Data: <8c>‚¸ > 38 63 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B8823E5A10, 16 bytes long.
Data: < c>‚¸ > 10 63 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B8823E5E20, 16 bytes long.
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{267} normal block at 0x000002B8823E56F0, 16 bytes long.
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{266} normal block at 0x000002B8823E57E0, 16 bytes long.
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{265} normal block at 0x000002B8823E5240, 16 bytes long.
Data: <pb>‚¸ > 70 62 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B8823E5FB0, 16 bytes long.
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{262} normal block at 0x000002B8823E4780, 40 bytes long.
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{261} normal block at 0x000002B8823E5330, 16 bytes long.
Data: <Pb>‚¸ > 50 62 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B8823E6140, 16 bytes long.
Data: <(b>‚¸ > 28 62 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B8823E0180, 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 0x000002B8823E60F0, 16 bytes long.
Data: < b>‚¸ > 00 62 3E 82 B8 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B8823E6200, 992 bytes long.
Data: <ð`>‚¸ >‚¸ > F0 60 3E 82 B8 02 00 00 80 01 3E 82 B8 02 00 00
{93} normal block at 0x000002B8823E0240, 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 0x000002B8823DAC30, 16 bytes long.
Data: <@Ò<‚¸ > 40 D2 3C 82 B8 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002B8823CD240, 40 bytes long.
Data: <0¬=‚¸ @ >‚¸ > 30 AC 3D 82 B8 02 00 00 40 02 3E 82 B8 02 00 00
{70} normal block at 0x000002B8823DAFF0, 16 bytes long.
Data: < ê„ ÷ > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B8823DAD20, 16 bytes long.
Data: <@é„ ÷ > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B8823DA500, 16 bytes long.
Data: <øW ÷ > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B8823DA4B0, 16 bytes long.
Data: <ØW ÷ > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B8823DABE0, 16 bytes long.
Data: <P ÷ > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B8823DAEB0, 16 bytes long.
Data: <0 ÷ > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B8823DAAF0, 16 bytes long.
Data: <à ÷ > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B8823DA1E0, 16 bytes long.
Data: < ÷ > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B8823DA6E0, 16 bytes long.
Data: <p ÷ > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B8823DA8C0, 16 bytes long.
Data: < À ÷ > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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