Task 38644155
| Name | shp2_A12_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6809_7 |
| Workunit | 31589662 |
| Created | 8 May 2026, 6:19:21 UTC |
| Sent | 8 May 2026, 6:19:29 UTC |
| Report deadline | 13 May 2026, 6:19:29 UTC |
| Received | 8 May 2026, 7:55:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618217 |
| Run time | 1 hours 5 min 12 sec |
| CPU time | 1 hours 3 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,177.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 754.46 MB |
| Peak swap size | 13.09 GB |
| Peak disk usage | 4.13 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>
23:49:29 (36872): wrapper (7.9.26016): starting
23:49:29 (36872): 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
23:49:32 (36872): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:49:32 (36872): 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
00:53:52 (36872): C:/Windows/system32/cmd.exe exited; CPU time 3834.765625
00:53:52 (36872): app exit status: 0x16
00:53:52 (36872): 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: 89118715 bytes.
Dumping objects ->
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Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835288} normal block at 0x0000017F617A4860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835277} normal block at 0x0000017F617A4710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835246} normal block at 0x0000017F63487CF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x0000017F617EF7A0, 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) : {3835232} normal block at 0x0000017F6179E440, 8 bytes long.
Data: < qa > 00 00 71 61 7F 01 00 00
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Data: <pê‡a > 70 EA 87 61 7F 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017F617A0690, 260 bytes long.
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{286} normal block at 0x0000017F617A4940, 48 bytes long.
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Data: <hµxa > 68 B5 78 61 7F 01 00 00 00 00 00 00 00 00 00 00
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{283} normal block at 0x0000017F617A51A0, 16 bytes long.
Data: <@µxa > 40 B5 78 61 7F 01 00 00 00 00 00 00 00 00 00 00
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Data: < µxa > 18 B5 78 61 7F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017F617A56F0, 16 bytes long.
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Data: < ´xa > A0 B4 78 61 7F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017F617A5AB0, 16 bytes long.
Data: <x´xa > 78 B4 78 61 7F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017F6179F760, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000017F617A4FC0, 16 bytes long.
Data: <P´xa > 50 B4 78 61 7F 01 00 00 00 00 00 00 00 00 00 00
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{260} normal block at 0x0000017F617A48D0, 40 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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Data: < Yza  ðya > 20 59 7A 61 7F 01 00 00 A0 F0 79 61 7F 01 00 00
{91} normal block at 0x0000017F6179F940, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
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{67} normal block at 0x0000017F6179E300, 16 bytes long.
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{63} normal block at 0x0000017F6179E080, 16 bytes long.
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{62} normal block at 0x0000017F6179E670, 16 bytes long.
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{61} normal block at 0x0000017F6179E260, 16 bytes long.
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{60} normal block at 0x0000017F6179E580, 16 bytes long.
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{59} normal block at 0x0000017F6179EF80, 16 bytes long.
Data: < Àþ ö > 18 C0 FE 1D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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