Task 38644451
| Name | shp2_A20_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4595_1 |
| Workunit | 31589685 |
| Created | 8 May 2026, 17:00:46 UTC |
| Sent | 8 May 2026, 17:00:50 UTC |
| Report deadline | 13 May 2026, 17:00:50 UTC |
| Received | 8 May 2026, 19:12:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648957 |
| Run time | 1 hours 58 min 30 sec |
| CPU time | 1 hours 54 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,203.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 701.57 MB |
| Peak swap size | 3.98 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:13:20 (12296): wrapper (7.9.26016): starting
19:13:20 (12296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
19:13:41 (12296): Library/usr/bin/tar.exe exited; CPU time 0.234375
19:13:41 (12296): 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
21:11:34 (12296): C:/Windows/system32/cmd.exe exited; CPU time 6868.609375
21:11:34 (12296): app exit status: 0x16
21:11:34 (12296): 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: 81205775 bytes.
Dumping objects ->
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{3835177} normal block at 0x0000022EBE141020, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835166} normal block at 0x0000022EBE140920, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835155} normal block at 0x0000022EBE140E60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835144} normal block at 0x0000022EBE140FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835113} normal block at 0x0000022EBE1EC3D0, 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) : {3835100} normal block at 0x0000022EBC7C6630, 8 bytes long.
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{3833949} normal block at 0x0000022EBC7C6E00, 8 bytes long.
Data: <p.0¾. > 70 2E 30 BE 2E 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022EBC7D25A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{289} normal block at 0x0000022EBC7D3540, 16 bytes long.
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{288} normal block at 0x0000022EBC7CCA90, 32 bytes long.
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{287} normal block at 0x0000022EBC7D3900, 16 bytes long.
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{286} normal block at 0x0000022EBC7D3860, 16 bytes long.
Data: <`G}¼. > 60 47 7D BC 2E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022EBC7D37C0, 16 bytes long.
Data: <8G}¼. > 38 47 7D BC 2E 02 00 00 00 00 00 00 00 00 00 00
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{283} normal block at 0x0000022EBC7CB6A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000022EBC7D40D0, 16 bytes long.
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{281} normal block at 0x0000022EBC7CC850, 32 bytes long.
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{280} normal block at 0x0000022EBC7D3770, 16 bytes long.
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{278} normal block at 0x0000022EBC7D3720, 16 bytes long.
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{277} normal block at 0x0000022EBC7D4030, 16 bytes long.
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{276} normal block at 0x0000022EBC7D34F0, 16 bytes long.
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{275} normal block at 0x0000022EBC7D4440, 16 bytes long.
Data: < [{¼. > 80 5B 7B BC 2E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022EBC7D3D60, 16 bytes long.
Data: <X[{¼. > 58 5B 7B BC 2E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022EBC7CC730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000022EBC7D3EA0, 16 bytes long.
Data: <0[{¼. > 30 5B 7B BC 2E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022EBC7B5B30, 320 bytes long.
Data: < >}¼. 0Ç|¼. > A0 3E 7D BC 2E 02 00 00 30 C7 7C BC 2E 02 00 00
{270} normal block at 0x0000022EBC7D36D0, 16 bytes long.
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{269} normal block at 0x0000022EBC7D3C70, 16 bytes long.
Data: <ÈF}¼. > C8 46 7D BC 2E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022EBC7CD4B0, 32 bytes long.
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{267} normal block at 0x0000022EBC7D4300, 16 bytes long.
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{266} normal block at 0x0000022EBC7CD2D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000022EBC7D3810, 16 bytes long.
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{264} normal block at 0x0000022EBC7D3E00, 16 bytes long.
Data: <ÀE}¼. > C0 45 7D BC 2E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022EBC7D3CC0, 16 bytes long.
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{262} normal block at 0x0000022EBC7D3590, 16 bytes long.
Data: <pE}¼. > 70 45 7D BC 2E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022EBC7D43F0, 16 bytes long.
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{260} normal block at 0x0000022EBC7D4350, 16 bytes long.
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{258} normal block at 0x0000022EBC7D4210, 16 bytes long.
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{257} normal block at 0x0000022EBC7CB240, 40 bytes long.
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{256} normal block at 0x0000022EBC7D3DB0, 16 bytes long.
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{255} normal block at 0x0000022EBC7D3C20, 16 bytes long.
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{254} normal block at 0x0000022EBC7CC6D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000022EBC7D41C0, 16 bytes long.
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{252} normal block at 0x0000022EBC7D44B0, 992 bytes long.
Data: <ÀA}¼. ÐÆ|¼. > C0 41 7D BC 2E 02 00 00 D0 C6 7C BC 2E 02 00 00
{88} normal block at 0x0000022EBC7CCAF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000022EBC7C6400, 16 bytes long.
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{86} normal block at 0x0000022EBC7CB320, 40 bytes long.
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{65} normal block at 0x0000022EBC7C72B0, 16 bytes long.
Data: < ê²[÷ > 80 EA B2 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022EBC7C6DB0, 16 bytes long.
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{63} normal block at 0x0000022EBC7C6F90, 16 bytes long.
Data: <øW¯[÷ > F8 57 AF 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022EBC7C64A0, 16 bytes long.
Data: <ØW¯[÷ > D8 57 AF 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022EBC7C7170, 16 bytes long.
Data: <P ¯[÷ > 50 04 AF 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022EBC7C67C0, 16 bytes long.
Data: <0 ¯[÷ > 30 04 AF 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022EBC7C6590, 16 bytes long.
Data: <à ¯[÷ > E0 02 AF 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022EBC7C6EA0, 16 bytes long.
Data: < ¯[÷ > 10 04 AF 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022EBC7C7030, 16 bytes long.
Data: <p ¯[÷ > 70 04 AF 5B F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022EBC7C6AE0, 16 bytes long.
Data: < À­[÷ > 18 C0 AD 5B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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