Task 38582653
| Name | PFKFB3_A25_A05_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3867_0 |
| Workunit | 31546932 |
| Created | 13 Dec 2025, 9:00:55 UTC |
| Sent | 13 Dec 2025, 9:00:57 UTC |
| Report deadline | 18 Dec 2025, 9:00:57 UTC |
| Received | 13 Dec 2025, 10:38:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644627 |
| Run time | 1 hours 29 min 19 sec |
| CPU time | 1 hours 25 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,775.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 782.45 MB |
| Peak swap size | 8.61 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:09:10 (8964): wrapper (7.9.26016): starting
04:09:10 (8964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
04:09:26 (8964): Library/usr/bin/tar.exe exited; CPU time 0.546875
04:09:26 (8964): 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
05:36:48 (8964): C:/Windows/system32/cmd.exe exited; CPU time 5112.218750
05:36:48 (8964): app exit status: 0x16
05:36:48 (8964): 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: 104226493 bytes.
Dumping objects ->
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{3835415} normal block at 0x000001E64B3749F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835404} normal block at 0x000001E64B374980, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835393} normal block at 0x000001E64B3748A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835382} normal block at 0x000001E64B374830, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835351} normal block at 0x000001E64D1791C0, 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) : {3835337} normal block at 0x000001E64B36D1E0, 8 bytes long.
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{3833955} normal block at 0x000001E64B36CFB0, 8 bytes long.
Data: <pë Mæ > 70 EB 08 4D E6 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E64B360F90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E64B362420, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{291} normal block at 0x000001E64B370BB0, 32 bytes long.
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Data: < c7Kæ > A0 63 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
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Data: <Pc7Kæ > 50 63 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E64B3746E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001E64B375630, 16 bytes long.
Data: <¨è5Kæ > A8 E8 35 4B E6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E64B370A90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001E64B3752C0, 16 bytes long.
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{281} normal block at 0x000001E64B3754F0, 16 bytes long.
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{280} normal block at 0x000001E64B375720, 16 bytes long.
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{279} normal block at 0x000001E64B375540, 16 bytes long.
Data: < è5Kæ > 08 E8 35 4B E6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E64B3754A0, 16 bytes long.
Data: <àç5Kæ > E0 E7 35 4B E6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E64B375900, 16 bytes long.
Data: <¸ç5Kæ > B8 E7 35 4B E6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E64B371150, 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 0x000001E64B375F90, 16 bytes long.
Data: < ç5Kæ > 90 E7 35 4B E6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E64B35E790, 320 bytes long.
Data: < _7Kæ P 7Kæ > 90 5F 37 4B E6 01 00 00 50 11 37 4B E6 01 00 00
{273} normal block at 0x000001E64B375F40, 16 bytes long.
Data: <0c7Kæ > 30 63 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E64B375A40, 16 bytes long.
Data: < c7Kæ > 08 63 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E64B370610, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001E64B3751D0, 16 bytes long.
Data: <àb7Kæ > E0 62 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E64B370D90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{267} normal block at 0x000001E64B375DB0, 16 bytes long.
Data: < b7Kæ > 00 62 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E64B375680, 16 bytes long.
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{265} normal block at 0x000001E64B376080, 16 bytes long.
Data: <°a7Kæ > B0 61 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E64B3759F0, 16 bytes long.
Data: < a7Kæ > 88 61 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E64B375180, 16 bytes long.
Data: <`a7Kæ > 60 61 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E64B3753B0, 16 bytes long.
Data: < I7Kæ > 10 49 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E64B374910, 40 bytes long.
Data: <°S7Kæ À‘ Mæ > B0 53 37 4B E6 01 00 00 C0 91 17 4D E6 01 00 00
{259} normal block at 0x000001E64B375130, 16 bytes long.
Data: <@a7Kæ > 40 61 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E64B375EF0, 16 bytes long.
Data: < a7Kæ > 18 61 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E64B3710F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001E64B375EA0, 16 bytes long.
Data: <ð`7Kæ > F0 60 37 4B E6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E64B3760F0, 992 bytes long.
Data: < ^7Kæ ð 7Kæ > A0 5E 37 4B E6 01 00 00 F0 10 37 4B E6 01 00 00
{91} normal block at 0x000001E64B3712D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001E64B36D140, 16 bytes long.
Data: <Pã5Kæ > 50 E3 35 4B E6 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001E64B35E350, 40 bytes long.
Data: <@Ñ6Kæ Ð 7Kæ > 40 D1 36 4B E6 01 00 00 D0 12 37 4B E6 01 00 00
{68} normal block at 0x000001E64B36CDD0, 16 bytes long.
Data: < êrøö > 80 EA 72 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E64B36D550, 16 bytes long.
Data: <@érøö > 40 E9 72 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E64B36D7D0, 16 bytes long.
Data: <øWoøö > F8 57 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E64B36CE70, 16 bytes long.
Data: <ØWoøö > D8 57 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E64B36D460, 16 bytes long.
Data: <P oøö > 50 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E64B36D190, 16 bytes long.
Data: <0 oøö > 30 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E64B36CAB0, 16 bytes long.
Data: <à oøö > E0 02 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E64B36D0F0, 16 bytes long.
Data: < oøö > 10 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E64B36D4B0, 16 bytes long.
Data: <p oøö > 70 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E64B36D640, 16 bytes long.
Data: < Àmøö > 18 C0 6D F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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