Task 38644001
| Name | shp2_A12_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7838_4 |
| Workunit | 31589649 |
| Created | 8 May 2026, 0:52:39 UTC |
| Sent | 8 May 2026, 0:52:43 UTC |
| Report deadline | 13 May 2026, 0:52:43 UTC |
| Received | 8 May 2026, 2:30:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650843 |
| Run time | 1 hours 35 min 39 sec |
| CPU time | 1 hours 32 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,187.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.05 GB |
| Peak swap size | 8.88 GB |
| Peak disk usage | 2.82 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>
20:53:43 (30924): wrapper (7.9.26016): starting
20:53:43 (30924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
20:53:45 (30924): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:53:45 (30924): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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
22:28:27 (30924): C:/Windows/system32/cmd.exe exited; CPU time 5559.828125
22:28:27 (30924): app exit status: 0x16
22:28:27 (30924): 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: 102921587 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000002404F963D00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x000002404F9637C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000002404F963750, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x00000240516786A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x000002405168DF00, 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) : {3835144} normal block at 0x000002404F95EAB0, 8 bytes long.
Data: < „O@ > 00 00 84 4F 40 02 00 00
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: < :pQ@ > 10 3A 70 51 40 02 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: <°X–O@ > B0 58 96 4F 40 02 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x000002404F964DC0, 16 bytes long.
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{290} normal block at 0x000002404F963DE0, 48 bytes long.
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{289} normal block at 0x000002404F964910, 16 bytes long.
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{288} normal block at 0x000002404F960490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002404F964870, 16 bytes long.
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{285} normal block at 0x000002404F964AF0, 16 bytes long.
Data: < ³”O@ > 08 B3 94 4F 40 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002404F9649B0, 16 bytes long.
Data: <ಔO@ > E0 B2 94 4F 40 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002404F965310, 16 bytes long.
Data: <¸²”O@ > B8 B2 94 4F 40 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002404F964730, 16 bytes long.
Data: < ²”O@ > 90 B2 94 4F 40 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002404F964E60, 16 bytes long.
Data: <h²”O@ > 68 B2 94 4F 40 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002404F95F6B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002404F964820, 16 bytes long.
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{278} normal block at 0x000002404F94B240, 320 bytes long.
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Data: <@X–O@ > 40 58 96 4F 40 02 00 00 00 00 00 00 00 00 00 00
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Data: < X–O@ > 18 58 96 4F 40 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002404F95FB30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
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{273} normal block at 0x000002404F960430, 32 bytes long.
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{272} normal block at 0x000002404F9647D0, 16 bytes long.
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{271} normal block at 0x000002404F964640, 16 bytes long.
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{270} normal block at 0x000002404F964C30, 16 bytes long.
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{269} normal block at 0x000002404F9654A0, 16 bytes long.
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{268} normal block at 0x000002404F964780, 16 bytes long.
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{265} normal block at 0x000002404F964A50, 16 bytes long.
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{264} normal block at 0x000002404F963830, 40 bytes long.
Data: <PJ–O@  †gQ@ > 50 4A 96 4F 40 02 00 00 A0 86 67 51 40 02 00 00
{263} normal block at 0x000002404F9654F0, 16 bytes long.
Data: <PV–O@ > 50 56 96 4F 40 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002404F964BE0, 16 bytes long.
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{261} normal block at 0x000002404F9603D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002404F964A00, 16 bytes long.
Data: < V–O@ > 00 56 96 4F 40 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002404F965600, 992 bytes long.
Data: < J–O@ Ð –O@ > 00 4A 96 4F 40 02 00 00 D0 03 96 4F 40 02 00 00
{95} normal block at 0x000002404F960130, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002404F95EDD0, 16 bytes long.
Data: <À •O@ > C0 8F 95 4F 40 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002404F958FC0, 40 bytes long.
Data: <Ðí•O@ 0 –O@ > D0 ED 95 4F 40 02 00 00 30 01 96 4F 40 02 00 00
{72} normal block at 0x000002404F95E880, 16 bytes long.
Data: < ê`þ÷ > 80 EA 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002404F95EE70, 16 bytes long.
Data: <@é`þ÷ > 40 E9 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002404F95EA60, 16 bytes long.
Data: <øW]þ÷ > F8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002404F95ECE0, 16 bytes long.
Data: <ØW]þ÷ > D8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002404F95E7E0, 16 bytes long.
Data: <P ]þ÷ > 50 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002404F95ED80, 16 bytes long.
Data: <0 ]þ÷ > 30 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002404F95F5A0, 16 bytes long.
Data: <à ]þ÷ > E0 02 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002404F95E790, 16 bytes long.
Data: < ]þ÷ > 10 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002404F95F3C0, 16 bytes long.
Data: <p ]þ÷ > 70 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002404F95E6A0, 16 bytes long.
Data: < À[þ÷ > 18 C0 5B FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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