Task 38643730
| Name | shp2_A12_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7846_6 |
| Workunit | 31589659 |
| Created | 7 May 2026, 18:14:22 UTC |
| Sent | 7 May 2026, 18:14:27 UTC |
| Report deadline | 12 May 2026, 18:14:27 UTC |
| Received | 7 May 2026, 19:52:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632144 |
| Run time | 1 hours 36 min 24 sec |
| CPU time | 1 hours 35 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 847.41 MB |
| Peak swap size | 7.16 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:15:49 (61292): wrapper (7.9.26016): starting
11:15:49 (61292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
11:15:50 (61292): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:15:50 (61292): 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
12:51:37 (61292): C:/Windows/system32/cmd.exe exited; CPU time 5745.187500
12:51:37 (61292): app exit status: 0x16
12:51:37 (61292): 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: 150220093 bytes.
Dumping objects ->
{3835628} normal block at 0x00000244199CDC40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835617} normal block at 0x0000024417E24C30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835606} normal block at 0x0000024417E24840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835595} normal block at 0x0000024417E247D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x0000024417E24760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835553} normal block at 0x0000024419A18650, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x0000024419A2FD70, 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) : {3835539} normal block at 0x0000024417E1E860, 8 bytes long.
Data: < Ú D > 00 00 DA 17 44 02 00 00
{3834718} normal block at 0x0000024419A2FE20, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x0000024417E1E040, 8 bytes long.
Data: <pLª D > 70 4C AA 19 44 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024417E11A40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024417E12030, 80 bytes long.
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{285} normal block at 0x0000024417E26460, 16 bytes long.
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{284} normal block at 0x0000024417E248B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000024417E26EB0, 16 bytes long.
Data: <Èôà D > C8 F4 E0 17 44 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024417E20CA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000024417E26E60, 16 bytes long.
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{279} normal block at 0x0000024417E265A0, 16 bytes long.
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{278} normal block at 0x0000024417E26E10, 16 bytes long.
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{277} normal block at 0x0000024417E26410, 16 bytes long.
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{276} normal block at 0x0000024417E26DC0, 16 bytes long.
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{275} normal block at 0x0000024417E26D70, 16 bytes long.
Data: <Øóà D > D8 F3 E0 17 44 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024417E210C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000024417E26D20, 16 bytes long.
Data: <°óà D > B0 F3 E0 17 44 02 00 00 00 00 00 00 00 00 00 00
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{268} normal block at 0x0000024417E26C80, 16 bytes long.
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{265} normal block at 0x0000024417E26AA0, 16 bytes long.
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{263} normal block at 0x0000024417E27090, 16 bytes long.
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{257} normal block at 0x0000024417E26320, 16 bytes long.
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{256} normal block at 0x0000024417E26CD0, 16 bytes long.
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{255} normal block at 0x0000024417E20FA0, 32 bytes long.
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{89} normal block at 0x0000024417E20A60, 32 bytes long.
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{88} normal block at 0x0000024417E1E7C0, 16 bytes long.
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{62} normal block at 0x0000024417E1E3B0, 16 bytes long.
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{61} normal block at 0x0000024417E1DE60, 16 bytes long.
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{60} normal block at 0x0000024417E1DFA0, 16 bytes long.
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{59} normal block at 0x0000024417E1DF50, 16 bytes long.
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{58} normal block at 0x0000024417E1DB90, 16 bytes long.
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{57} normal block at 0x0000024417E1DD20, 16 bytes long.
Data: < À ±ö > 18 C0 0C B1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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