Task 38629571
| Name | cdk8_A31_A09_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND0291_1 |
| Workunit | 31578624 |
| Created | 25 Apr 2026, 5:32:57 UTC |
| Sent | 25 Apr 2026, 5:32:58 UTC |
| Report deadline | 30 Apr 2026, 5:32:58 UTC |
| Received | 25 Apr 2026, 8:29:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652202 |
| Run time | 2 hours 51 min 52 sec |
| CPU time | 2 hours 51 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 85,040.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 978.98 MB |
| Peak swap size | 13.55 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:41:18 (208580): wrapper (7.9.26016): starting
06:41:18 (208580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A09_0.pdb
QB_A31_A09_0.xml
QB_A31_A09.inpcrd
QB_A31_A09_input.yaml
QB_A31_A09.pdb
QB_A31_A09.prmtop
QB_A31_A09_sys.xml
run.bat
run.sh
06:41:19 (208580): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:41:19 (208580): 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
09:27:53 (208580): C:/Windows/system32/cmd.exe exited; CPU time 10312.640625
09:27:53 (208580): app exit status: 0x16
09:27:53 (208580): called boinc_finish(195)
0 bytes in 0 Free Blocks.
606 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: 157360169 bytes.
Dumping objects ->
{3835658} normal block at 0x0000020E07ADD2C0, 48 bytes long.
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{3835647} normal block at 0x0000020E07A84990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835636} normal block at 0x0000020E07A848B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835625} normal block at 0x0000020E07A84FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835614} normal block at 0x0000020E07A84F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835583} normal block at 0x0000020E09808640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835572} normal block at 0x0000020E09863BD0, 175 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) : {3835569} normal block at 0x0000020E07A7D490, 8 bytes long.
Data: < > 00 00 00 08 0E 02 00 00
{3834740} normal block at 0x0000020E09863090, 175 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x0000020E07A7D760, 8 bytes long.
Data: <°Ã­ > B0 C3 AD 07 0E 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020E07A70DA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020E07A71F70, 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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{295} normal block at 0x0000020E07A80C90, 32 bytes long.
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{294} normal block at 0x0000020E07A85600, 16 bytes long.
Data: <Xg¨ > 58 67 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
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Data: < g¨ > 08 67 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x0000020E07A84D10, 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 0x0000020E07A85F60, 16 bytes long.
Data: <¸ ¨ > B8 08 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020E07A80B10, 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 0x0000020E07A85560, 16 bytes long.
Data: < ¨ > 90 08 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020E07A863C0, 16 bytes long.
Data: <h ¨ > 68 08 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020E07A855B0, 16 bytes long.
Data: <@ ¨ > 40 08 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020E07A85E70, 16 bytes long.
Data: < ¨ > 18 08 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020E07A85830, 16 bytes long.
Data: <ð ¨ > F0 07 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020E07A85510, 16 bytes long.
Data: <È ¨ > C8 07 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020E07A80CF0, 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 0x0000020E07A85970, 16 bytes long.
Data: <  ¨ > A0 07 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020E07A807A0, 320 bytes long.
Data: <pY¨ ð ¨ > 70 59 A8 07 0E 02 00 00 F0 0C A8 07 0E 02 00 00
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Data: <Àf¨ > C0 66 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020E07A85BA0, 16 bytes long.
Data: < f¨ > 98 66 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020E07A817D0, 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 0x0000020E07A85EC0, 16 bytes long.
Data: <pf¨ > 70 66 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020E07A81890, 32 bytes long.
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{272} normal block at 0x0000020E07A85AB0, 16 bytes long.
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{271} normal block at 0x0000020E07A85DD0, 16 bytes long.
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{270} normal block at 0x0000020E07A85A60, 16 bytes long.
Data: <he¨ > 68 65 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020E07A85D80, 16 bytes long.
Data: <@e¨ > 40 65 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020E07A858D0, 16 bytes long.
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{265} normal block at 0x0000020E07A85D30, 16 bytes long.
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{264} normal block at 0x0000020E07A84E60, 40 bytes long.
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{263} normal block at 0x0000020E07A85880, 16 bytes long.
Data: <Ðd¨ > D0 64 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020E07A85C90, 16 bytes long.
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{261} normal block at 0x0000020E07A81110, 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 0x0000020E07A85650, 16 bytes long.
Data: < d¨ > 80 64 A8 07 0E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020E07A86480, 992 bytes long.
Data: <PV¨ ¨ > 50 56 A8 07 0E 02 00 00 10 11 A8 07 0E 02 00 00
{95} normal block at 0x0000020E07A80ED0, 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 0x0000020E07A7D850, 16 bytes long.
Data: <À § > C0 03 A7 07 0E 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020E07A703C0, 40 bytes long.
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{72} normal block at 0x0000020E07A7D080, 16 bytes long.
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{71} normal block at 0x0000020E07A7D030, 16 bytes long.
Data: <@éÓ¾ö > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020E07A7DF80, 16 bytes long.
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{69} normal block at 0x0000020E07A7DF30, 16 bytes long.
Data: <ØWоö > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020E07A7DEE0, 16 bytes long.
Data: <P оö > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020E07A7DB70, 16 bytes long.
Data: <0 оö > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020E07A7DD50, 16 bytes long.
Data: <à оö > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020E07A7DC10, 16 bytes long.
Data: < оö > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020E07A7DB20, 16 bytes long.
Data: <p оö > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020E07A7D620, 16 bytes long.
Data: < Àξö > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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