Task 38643731
| Name | shp2_A21_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5540_7 |
| Workunit | 31589733 |
| Created | 7 May 2026, 18:16:57 UTC |
| Sent | 7 May 2026, 18:17:04 UTC |
| Report deadline | 12 May 2026, 18:17:04 UTC |
| Received | 9 May 2026, 12:13:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641304 |
| Run time | 19 min 30 sec |
| CPU time | 10 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,123.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.56 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 4.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:00:16 (70340): wrapper (7.9.26016): starting
14:00:16 (70340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
14:00:20 (70340): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:00:20 (70340): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
14:11:20 (70340): C:/Windows/system32/cmd.exe exited; CPU time 640.406250
14:11:20 (70340): app exit status: 0x16
14:11:20 (70340): 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: 12718229 bytes.
Dumping objects ->
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{3835248} normal block at 0x0000027DB065C810, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x0000027DB065CA40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835226} normal block at 0x0000027DB065C8F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x0000027DB065D0D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835184} normal block at 0x0000027DB065E310, 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) : {3835171} normal block at 0x0000027DB0633610, 8 bytes long.
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Data: < ¥Ö³} > 20 A5 D6 B3 7D 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027DB061D8E0, 260 bytes long.
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{291} normal block at 0x0000027DB0639E10, 16 bytes long.
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{286} normal block at 0x0000027DB0639B90, 16 bytes long.
Data: <`ìa°} > 60 EC 61 B0 7D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027DB0639960, 16 bytes long.
Data: <8ìa°} > 38 EC 61 B0 7D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027DB0639910, 16 bytes long.
Data: < ìa°} > 10 EC 61 B0 7D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027DB0639640, 16 bytes long.
Data: <èëa°} > E8 EB 61 B0 7D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027DB060DFB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000027DB06395A0, 16 bytes long.
Data: <Àëa°} > C0 EB 61 B0 7D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027DB061EBC0, 320 bytes long.
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{279} normal block at 0x0000027DB06391E0, 16 bytes long.
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{277} normal block at 0x0000027DB060EC70, 32 bytes long.
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{276} normal block at 0x0000027DB0639D70, 16 bytes long.
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{272} normal block at 0x0000027DB06390F0, 16 bytes long.
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{271} normal block at 0x0000027DB0639410, 16 bytes long.
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{270} normal block at 0x0000027DB0639050, 16 bytes long.
Data: <¨ c°} > A8 A0 63 B0 7D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027DB06393C0, 16 bytes long.
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{267} normal block at 0x0000027DB0639500, 16 bytes long.
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{264} normal block at 0x0000027DB06394B0, 16 bytes long.
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{263} normal block at 0x0000027DB060DDD0, 32 bytes long.
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{262} normal block at 0x0000027DB0639870, 16 bytes long.
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{261} normal block at 0x0000027DB063A010, 992 bytes long.
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{97} normal block at 0x0000027DB060E130, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000027DB0633B60, 16 bytes long.
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{71} normal block at 0x0000027DB06339D0, 16 bytes long.
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{70} normal block at 0x0000027DB06342E0, 16 bytes long.
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{69} normal block at 0x0000027DB0633980, 16 bytes long.
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{68} normal block at 0x0000027DB06340B0, 16 bytes long.
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{67} normal block at 0x0000027DB0633D40, 16 bytes long.
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{66} normal block at 0x0000027DB0633D90, 16 bytes long.
Data: <p ‚aö > 70 04 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027DB0633E80, 16 bytes long.
Data: < À aö > 18 C0 80 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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