Task 38643378
| Name | shp2_A10_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3088_6 |
| Workunit | 31589640 |
| Created | 7 May 2026, 13:06:38 UTC |
| Sent | 7 May 2026, 13:06:42 UTC |
| Report deadline | 12 May 2026, 13:06:42 UTC |
| Received | 7 May 2026, 13:10:38 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610900 |
| Run time | 2 min 37 sec |
| CPU time | 1 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,992.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 786.29 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:07:52 (27536): wrapper (7.9.26016): starting
09:07:52 (27536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
09:07:53 (27536): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:07:53 (27536): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
09:09:22 (27536): C:/Windows/system32/cmd.exe exited; CPU time 66.218750
09:09:22 (27536): app exit status: 0x16
09:09:22 (27536): 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: 1840903 bytes.
Dumping objects ->
{3835504} normal block at 0x0000028056DAD610, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835493} normal block at 0x0000028056DAD920, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835482} normal block at 0x00000280551E5080, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835471} normal block at 0x00000280551E5010, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835460} normal block at 0x00000280551E4FA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835429} normal block at 0x0000028056DF7A30, 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) : {3835416} normal block at 0x00000280551DA790, 8 bytes long.
Data: < U > 00 00 15 55 80 02 00 00
{3833963} normal block at 0x00000280551DABA0, 8 bytes long.
Data: <@TåV > 40 54 E5 56 80 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000280551DE940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000280551D5F30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000280551E6610, 16 bytes long.
Data: < j U > 98 6A 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000280551E5C10, 16 bytes long.
Data: <pj U > 70 6A 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000280551DFEC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <Hj U > 48 6A 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000280551E5940, 16 bytes long.
Data: < j U > 20 6A 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000280551E5FD0, 16 bytes long.
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{291} normal block at 0x00000280551E5850, 16 bytes long.
Data: <Ði U > D0 69 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000280551E4D00, 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 0x00000280551E5E40, 16 bytes long.
Data: < ´ U > 88 B4 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000280551DFBC0, 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 0x00000280551E5B70, 16 bytes long.
Data: <`´ U > 60 B4 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000280551E6160, 16 bytes long.
Data: <8´ U > 38 B4 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000280551E57B0, 16 bytes long.
Data: < ´ U > 10 B4 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000280551E59E0, 16 bytes long.
Data: <è³ U > E8 B3 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000280551E5B20, 16 bytes long.
Data: <À³ U > C0 B3 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000280551E5D00, 16 bytes long.
Data: < ³ U > 98 B3 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000280551DFB00, 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 0x00000280551E5AD0, 16 bytes long.
Data: <p³ U > 70 B3 1C 55 80 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000280551CB370, 320 bytes long.
Data: <ÐZ U û U > D0 5A 1E 55 80 02 00 00 00 FB 1D 55 80 02 00 00
{277} normal block at 0x00000280551E64D0, 16 bytes long.
Data: <°i U > B0 69 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000280551E6430, 16 bytes long.
Data: < i U > 88 69 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000280551E0760, 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 0x00000280551E6700, 16 bytes long.
Data: <`i U > 60 69 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000280551E0700, 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 0x00000280551E58F0, 16 bytes long.
Data: <¨h U > A8 68 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000280551E5A80, 16 bytes long.
Data: < h U > 80 68 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000280551E6110, 16 bytes long.
Data: <Xh U > 58 68 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000280551E65C0, 16 bytes long.
Data: <0h U > 30 68 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000280551E5F30, 16 bytes long.
Data: < h U > 08 68 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000280551E5EE0, 16 bytes long.
Data: <àg U > E0 67 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000280551E5CB0, 16 bytes long.
Data: < L U > 90 4C 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000280551E4C90, 40 bytes long.
Data: <°\ U 0zßV > B0 5C 1E 55 80 02 00 00 30 7A DF 56 80 02 00 00
{263} normal block at 0x00000280551E5800, 16 bytes long.
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{262} normal block at 0x00000280551E6660, 16 bytes long.
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{261} normal block at 0x00000280551DFAA0, 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 0x00000280551E66B0, 16 bytes long.
Data: <pg U > 70 67 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000280551E6770, 992 bytes long.
Data: <°f U  ú U > B0 66 1E 55 80 02 00 00 A0 FA 1D 55 80 02 00 00
{95} normal block at 0x00000280551DFB60, 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 0x00000280551DA1F0, 16 bytes long.
Data: <pM U > 70 4D 1E 55 80 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000280551E4D70, 40 bytes long.
Data: <ð¡ U `û U > F0 A1 1D 55 80 02 00 00 60 FB 1D 55 80 02 00 00
{72} normal block at 0x00000280551DA1A0, 16 bytes long.
Data: < êV ÷ > 80 EA 56 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000280551DAD80, 16 bytes long.
Data: <@éV ÷ > 40 E9 56 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000280551DAB50, 16 bytes long.
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{69} normal block at 0x00000280551DA740, 16 bytes long.
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{68} normal block at 0x00000280551DA560, 16 bytes long.
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{67} normal block at 0x00000280551DA8D0, 16 bytes long.
Data: <0 S ÷ > 30 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000280551DAE70, 16 bytes long.
Data: <à S ÷ > E0 02 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000280551DB0A0, 16 bytes long.
Data: < S ÷ > 10 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000280551DA6A0, 16 bytes long.
Data: <p S ÷ > 70 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000280551DA6F0, 16 bytes long.
Data: < ÀQ ÷ > 18 C0 51 1A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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