Task 38643816
| Name | shp2_A08_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5754_2 |
| Workunit | 31589624 |
| Created | 7 May 2026, 19:55:16 UTC |
| Sent | 7 May 2026, 19:55:20 UTC |
| Report deadline | 12 May 2026, 19:55:20 UTC |
| Received | 8 May 2026, 2:59:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 520656 |
| Run time | 7 min 17 sec |
| CPU time | 5 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,458.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.54 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:51:57 (16464): wrapper (7.9.26016): starting
22:51:57 (16464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
22:52:11 (16464): Library/usr/bin/tar.exe exited; CPU time 0.125000
22:52:11 (16464): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
22:58:38 (16464): C:/Windows/system32/cmd.exe exited; CPU time 335.718750
22:58:38 (16464): app exit status: 0x16
22:58:38 (16464): 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: 5971055 bytes.
Dumping objects ->
{3835256} normal block at 0x0000028EBEC8D260, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x0000028EBEC8D8F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000028EBEC8D110, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835223} normal block at 0x0000028EBCF951D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000028EBCF95240, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835181} normal block at 0x0000028EBECD3F20, 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) : {3835168} normal block at 0x0000028EBCF8DAD0, 8 bytes long.
Data: < I½Ž > 00 00 49 BD 8E 02 00 00
{3833959} normal block at 0x0000028EBCF8E160, 8 bytes long.
Data: <àÙ÷¼Ž > E0 D9 F7 BC 8E 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028EBCF80C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000028EBCF81F50, 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: < mù¼Ž > 20 6D F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028EBCF8F910, 32 bytes long.
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{291} normal block at 0x0000028EBCF96780, 16 bytes long.
Data: <Ðlù¼Ž > D0 6C F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028EBCF962D0, 16 bytes long.
Data: <¨lù¼Ž > A8 6C F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028EBCF95CE0, 16 bytes long.
Data: < lù¼Ž > 80 6C F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028EBCF95390, 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 0x0000028EBCF96280, 16 bytes long.
Data: <8õ÷¼Ž > 38 F5 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028EBCF8FBB0, 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 0x0000028EBCF96140, 16 bytes long.
Data: < õ÷¼Ž > 10 F5 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028EBCF96910, 16 bytes long.
Data: <èô÷¼Ž > E8 F4 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028EBCF95B50, 16 bytes long.
Data: <Àô÷¼Ž > C0 F4 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028EBCF968C0, 16 bytes long.
Data: < ô÷¼Ž > 98 F4 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028EBCF96730, 16 bytes long.
Data: <pô÷¼Ž > 70 F4 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028EBCF96230, 16 bytes long.
Data: <Hô÷¼Ž > 48 F4 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028EBCF8FDF0, 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 0x0000028EBCF95EC0, 16 bytes long.
Data: < ô÷¼Ž > 20 F4 F7 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028EBCF7F420, 320 bytes long.
Data: <À^ù¼Ž ðýø¼Ž > C0 5E F9 BC 8E 02 00 00 F0 FD F8 BC 8E 02 00 00
{275} normal block at 0x0000028EBCF95F60, 16 bytes long.
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{274} normal block at 0x0000028EBCF95AB0, 16 bytes long.
Data: <8lù¼Ž > 38 6C F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028EBCF8FCD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000028EBCF966E0, 16 bytes long.
Data: < lù¼Ž > 10 6C F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028EBCF90390, 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 0x0000028EBCF95C40, 16 bytes long.
Data: <Xkù¼Ž > 58 6B F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028EBCF95A60, 16 bytes long.
Data: <0kù¼Ž > 30 6B F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028EBCF96870, 16 bytes long.
Data: < kù¼Ž > 08 6B F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028EBCF96690, 16 bytes long.
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{266} normal block at 0x0000028EBCF961E0, 16 bytes long.
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{265} normal block at 0x0000028EBCF960F0, 16 bytes long.
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{263} normal block at 0x0000028EBCF95E70, 16 bytes long.
Data: <PNù¼Ž > 50 4E F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028EBCF94E50, 40 bytes long.
Data: <p^ù¼Ž ?;Ž > 70 5E F9 BC 8E 02 00 00 20 3F CD BE 8E 02 00 00
{261} normal block at 0x0000028EBCF96000, 16 bytes long.
Data: <pjù¼Ž > 70 6A F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028EBCF96500, 16 bytes long.
Data: <Hjù¼Ž > 48 6A F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028EBCF900F0, 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 0x0000028EBCF95BF0, 16 bytes long.
Data: < jù¼Ž > 20 6A F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028EBCF96A20, 992 bytes long.
Data: <ð[ù¼Ž ð ù¼Ž > F0 5B F9 BC 8E 02 00 00 F0 00 F9 BC 8E 02 00 00
{93} normal block at 0x0000028EBCF90510, 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 0x0000028EBCF8D620, 16 bytes long.
Data: <°Rù¼Ž > B0 52 F9 BC 8E 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000028EBCF952B0, 40 bytes long.
Data: < Öø¼Ž ù¼Ž > 20 D6 F8 BC 8E 02 00 00 10 05 F9 BC 8E 02 00 00
{70} normal block at 0x0000028EBCF8E2F0, 16 bytes long.
Data: < ê í÷ > 80 EA 0D ED F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028EBCF8D850, 16 bytes long.
Data: <@é í÷ > 40 E9 0D ED F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028EBCF8DC10, 16 bytes long.
Data: <øW í÷ > F8 57 0A ED F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028EBCF8E200, 16 bytes long.
Data: <ØW í÷ > D8 57 0A ED F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028EBCF8D940, 16 bytes long.
Data: <P í÷ > 50 04 0A ED F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028EBCF8DE90, 16 bytes long.
Data: <0 í÷ > 30 04 0A ED F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028EBCF8DDA0, 16 bytes long.
Data: <à í÷ > E0 02 0A ED F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028EBCF8DD50, 16 bytes long.
Data: < í÷ > 10 04 0A ED F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028EBCF8D800, 16 bytes long.
Data: <p í÷ > 70 04 0A ED F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028EBCF8DA30, 16 bytes long.
Data: < À í÷ > 18 C0 08 ED F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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