Task 38616860
| Name | MCL1_A34_A04_r0_2-QUICO_ATM_OpenFF_MCL1-4-6-RND2492_0 |
| Workunit | 31568623 |
| Created | 17 Apr 2026, 23:36:45 UTC |
| Sent | 17 Apr 2026, 23:36:54 UTC |
| Report deadline | 22 Apr 2026, 23:36:54 UTC |
| Received | 18 Apr 2026, 8:16:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629577 |
| Run time | 26 min 21 sec |
| CPU time | 20 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 466.25 MB |
| Peak swap size | 9.61 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:49:15 (42996): wrapper (7.9.26016): starting
03:49:15 (42996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
03:49:16 (42996): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:49:16 (42996): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
04:15:00 (42996): C:/Windows/system32/cmd.exe exited; CPU time 1210.296875
04:15:00 (42996): app exit status: 0x16
04:15:00 (42996): 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: 31308121 bytes.
Dumping objects ->
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{3835536} normal block at 0x000002019FFC6E00, 48 bytes long.
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{3835525} normal block at 0x000002019FFC6D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835514} normal block at 0x000002019FFC6B60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835503} normal block at 0x000002019FFC6CB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835472} normal block at 0x00000201A1DECD90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835461} normal block at 0x00000201A1E00220, 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) : {3835458} normal block at 0x000002019FFBF430, 8 bytes long.
Data: < g  > 00 00 67 A0 01 02 00 00
{3834685} normal block at 0x00000201A1E007A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002019FFBF070, 8 bytes long.
Data: <P¸þŸ > 50 B8 FE 9F 01 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002019FFB34B0, 260 bytes long.
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{298} normal block at 0x000002019FFB1130, 80 bytes long.
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{295} normal block at 0x000002019FFC3700, 32 bytes long.
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{291} normal block at 0x000002019FFC7B40, 16 bytes long.
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{290} normal block at 0x000002019FFC6FC0, 48 bytes long.
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{289} normal block at 0x000002019FFC7E60, 16 bytes long.
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{288} normal block at 0x000002019FFC3DC0, 32 bytes long.
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{287} normal block at 0x000002019FFC7AF0, 16 bytes long.
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{285} normal block at 0x000002019FFC77D0, 16 bytes long.
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{284} normal block at 0x000002019FFC8040, 16 bytes long.
Data: <@.üŸ > 40 2E FC 9F 01 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002019FFC7F50, 16 bytes long.
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{282} normal block at 0x000002019FFC8180, 16 bytes long.
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{281} normal block at 0x000002019FFC7BE0, 16 bytes long.
Data: <È-üŸ > C8 2D FC 9F 01 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002019FFC34C0, 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 0x000002019FFC7D70, 16 bytes long.
Data: < -üŸ > A0 2D FC 9F 01 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002019FFC2DA0, 320 bytes long.
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002019FFC7CD0, 16 bytes long.
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{273} normal block at 0x000002019FFC36A0, 32 bytes long.
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{272} normal block at 0x000002019FFC7690, 16 bytes long.
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{271} normal block at 0x000002019FFC7870, 16 bytes long.
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{270} normal block at 0x000002019FFC7A50, 16 bytes long.
Data: < „üŸ > 18 84 FC 9F 01 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002019FFC7780, 16 bytes long.
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{268} normal block at 0x000002019FFC8090, 16 bytes long.
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{267} normal block at 0x000002019FFC7640, 16 bytes long.
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{265} normal block at 0x000002019FFC7DC0, 16 bytes long.
Data: <pnüŸ > 70 6E FC 9F 01 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002019FFC6E70, 40 bytes long.
Data: <À}üŸ ÍÞ¡ > C0 7D FC 9F 01 02 00 00 90 CD DE A1 01 02 00 00
{263} normal block at 0x000002019FFC8270, 16 bytes long.
Data: < ğ٠> 80 83 FC 9F 01 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002019FFC8220, 16 bytes long.
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{261} normal block at 0x000002019FFC3A60, 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 0x000002019FFC7500, 16 bytes long.
Data: <0ğ٠> 30 83 FC 9F 01 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002019FFC8330, 992 bytes long.
Data: < uüŸ `:üŸ > 00 75 FC 9F 01 02 00 00 60 3A FC 9F 01 02 00 00
{95} normal block at 0x000002019FFC3280, 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 0x000002019FFBF200, 16 bytes long.
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{71} normal block at 0x000002019FFBFB10, 16 bytes long.
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{70} normal block at 0x000002019FFBFCA0, 16 bytes long.
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{69} normal block at 0x000002019FFBEF30, 16 bytes long.
Data: <ØW/yö > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002019FFBEEE0, 16 bytes long.
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{67} normal block at 0x000002019FFBFAC0, 16 bytes long.
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{66} normal block at 0x000002019FFBF6B0, 16 bytes long.
Data: <à /yö > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002019FFBF020, 16 bytes long.
Data: < /yö > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002019FFBF4D0, 16 bytes long.
Data: <p /yö > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002019FFBF2F0, 16 bytes long.
Data: < À-yö > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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