Task 38643551
| Name | shp2_A20_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2360_2 |
| Workunit | 31589691 |
| Created | 7 May 2026, 15:32:24 UTC |
| Sent | 7 May 2026, 15:32:28 UTC |
| Report deadline | 12 May 2026, 15:32:28 UTC |
| Received | 7 May 2026, 16:22:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 626541 |
| Run time | 9 min 41 sec |
| CPU time | 4 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,467.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 812.12 MB |
| Peak swap size | 3.79 GB |
| Peak disk usage | 4.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:13:16 (14272): wrapper (7.9.26016): starting
09:13:16 (14272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
09:13:33 (14272): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:13:36 (14272): 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
09:19:50 (14272): C:/Windows/system32/cmd.exe exited; CPU time 281.578125
09:19:50 (14272): app exit status: 0x16
09:19:50 (14272): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 1114407 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x00000284DDEE47D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x00000284DDEE4760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x00000284DDEE4680, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x00000284DDEE4B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x00000284DFB9BA00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835140} normal block at 0x00000284DDF3B4C0, 140 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) : {3835137} normal block at 0x00000284DDEDA7E0, 8 bytes long.
Data: < êÝ„ > 00 00 EA DD 84 02 00 00
{3834536} normal block at 0x00000284DDF3AB00, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000284DDEDA790, 8 bytes long.
Data: < I¿ß„ > 90 49 BF DF 84 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000284DDEE0750, 260 bytes long.
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{295} normal block at 0x00000284DDED6310, 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: <`eîÝ„ > 60 65 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
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Data: <8eîÝ„ > 38 65 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000284DDEE5BB0, 16 bytes long.
Data: < eîÝ„ > 10 65 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000284DDEE4530, 48 bytes long.
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{286} normal block at 0x00000284DDEE5E30, 16 bytes long.
Data: <¸ íÝ„ > B8 8F ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000284DDEE0200, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000284DDEE5AC0, 16 bytes long.
Data: < íÝ„ > 90 8F ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000284DDEE55C0, 16 bytes long.
Data: <h íÝ„ > 68 8F ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000284DDEE5B10, 16 bytes long.
Data: <@ íÝ„ > 40 8F ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000284DDEE52F0, 16 bytes long.
Data: < íÝ„ > 18 8F ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000284DDEE5D90, 16 bytes long.
Data: <ðŽíÝ„ > F0 8E ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000284DDEE5CA0, 16 bytes long.
Data: <ÈŽíÝ„ > C8 8E ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000284DDEDFA80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000284DDEE5570, 16 bytes long.
Data: < ŽíÝ„ > A0 8E ED DD 84 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000284DDED8EA0, 320 bytes long.
Data: <pUîÝ„ úíÝ„ > 70 55 EE DD 84 02 00 00 80 FA ED DD 84 02 00 00
{274} normal block at 0x00000284DDEE56B0, 16 bytes long.
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{273} normal block at 0x00000284DDEE5430, 16 bytes long.
Data: <ÈdîÝ„ > C8 64 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000284DDEDF6C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000284DDEE6060, 16 bytes long.
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000284DDEE5F20, 16 bytes long.
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{268} normal block at 0x00000284DDEE57F0, 16 bytes long.
Data: <ÀcîÝ„ > C0 63 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000284DDEE53E0, 16 bytes long.
Data: < cîÝ„ > 98 63 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000284DDEE58E0, 16 bytes long.
Data: <pcîÝ„ > 70 63 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
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{262} normal block at 0x00000284DDEE5520, 16 bytes long.
Data: < EîÝ„ > A0 45 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000284DDEE45A0, 40 bytes long.
Data: < UîÝ„ º¹ß„ > 20 55 EE DD 84 02 00 00 00 BA B9 DF 84 02 00 00
{260} normal block at 0x00000284DDEE5ED0, 16 bytes long.
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{259} normal block at 0x00000284DDEE5DE0, 16 bytes long.
Data: <ØbîÝ„ > D8 62 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000284DDEE0320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000284DDEE5C00, 16 bytes long.
Data: <°bîÝ„ > B0 62 EE DD 84 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000284DDEE62B0, 992 bytes long.
Data: < \îÝ„ îÝ„ > 00 5C EE DD 84 02 00 00 20 03 EE DD 84 02 00 00
{92} normal block at 0x00000284DDEE0380, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000284DDEDA100, 16 bytes long.
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{90} normal block at 0x00000284DDECE3F0, 40 bytes long.
Data: < ¡íÝ„ îÝ„ > 00 A1 ED DD 84 02 00 00 80 03 EE DD 84 02 00 00
{69} normal block at 0x00000284DDEDA970, 16 bytes long.
Data: < êökö > 80 EA F6 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000284DDEDA510, 16 bytes long.
Data: <@éökö > 40 E9 F6 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000284DDEDB050, 16 bytes long.
Data: <øWókö > F8 57 F3 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000284DDEDAD80, 16 bytes long.
Data: <ØWókö > D8 57 F3 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000284DDEDAD30, 16 bytes long.
Data: <P ókö > 50 04 F3 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000284DDEDA2E0, 16 bytes long.
Data: <0 ókö > 30 04 F3 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000284DDEDA740, 16 bytes long.
Data: <à ókö > E0 02 F3 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000284DDEDA6F0, 16 bytes long.
Data: < ókö > 10 04 F3 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000284DDEDA290, 16 bytes long.
Data: <p ókö > 70 04 F3 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000284DDEDA6A0, 16 bytes long.
Data: < Àñkö > 18 C0 F1 6B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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