Task 38583020
| Name | PFKFB3_A22_A17_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND1236_0 |
| Workunit | 31547230 |
| Created | 13 Dec 2025, 17:22:07 UTC |
| Sent | 13 Dec 2025, 17:22:09 UTC |
| Report deadline | 18 Dec 2025, 17:22:09 UTC |
| Received | 14 Dec 2025, 3:01:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632144 |
| Run time | 2 hours 30 min 46 sec |
| CPU time | 2 hours 30 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 790.09 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 3.75 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>
16:29:19 (72176): wrapper (7.9.26016): starting
16:29:19 (72176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17_equil.pdb
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17_mdlambda.pdb
QB_A22_A17_min.pdb
QB_A22_A17_npt.pdb
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
QB_A22_A17_therm.pdb
run.bat
run.sh
16:29:20 (72176): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:29:20 (72176): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
18:59:31 (72176): C:/Windows/system32/cmd.exe exited; CPU time 9035.109375
18:59:31 (72176): app exit status: 0x16
18:59:31 (72176): 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: 224478781 bytes.
Dumping objects ->
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{3835610} normal block at 0x000001AA797478D0, 48 bytes long.
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{3835599} normal block at 0x000001AA79747780, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835588} normal block at 0x000001AA79747860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835577} normal block at 0x000001AA79747710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835546} normal block at 0x000001AA7B39FEF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835535} normal block at 0x000001AA7B4018C0, 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) : {3835532} normal block at 0x000001AA7973EE30, 8 bytes long.
Data: < ¶yª > 00 00 B6 79 AA 01 00 00
{3834725} normal block at 0x000001AA7B4014A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001AA7973EE80, 8 bytes long.
Data: <0ÁC{ª > 30 C1 43 7B AA 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001AA79733750, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001AA79730710, 80 bytes long.
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{293} normal block at 0x000001AA79748090, 16 bytes long.
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{292} normal block at 0x000001AA79747A20, 48 bytes long.
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{291} normal block at 0x000001AA79748130, 16 bytes long.
Data: < )syª > 98 29 73 79 AA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AA79741660, 32 bytes long.
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{289} normal block at 0x000001AA79748680, 16 bytes long.
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{287} normal block at 0x000001AA79748360, 16 bytes long.
Data: <H)syª > 48 29 73 79 AA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AA79747CD0, 16 bytes long.
Data: < )syª > 20 29 73 79 AA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AA79747D20, 16 bytes long.
Data: <ø(syª > F8 28 73 79 AA 01 00 00 00 00 00 00 00 00 00 00
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Data: <Ð(syª > D0 28 73 79 AA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AA79748860, 16 bytes long.
Data: <¨(syª > A8 28 73 79 AA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AA79741600, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001AA797484A0, 16 bytes long.
Data: < (syª > 80 28 73 79 AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA79732880, 320 bytes long.
Data: < „tyª tyª > A0 84 74 79 AA 01 00 00 00 16 74 79 AA 01 00 00
{279} normal block at 0x000001AA79747C80, 16 bytes long.
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{277} normal block at 0x000001AA79740DC0, 32 bytes long.
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{276} normal block at 0x000001AA797486D0, 16 bytes long.
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{275} normal block at 0x000001AA797414E0, 32 bytes long.
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{266} normal block at 0x000001AA797479B0, 40 bytes long.
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{263} normal block at 0x000001AA79740E20, 32 bytes long.
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{97} normal block at 0x000001AA79740CA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001AA7973F240, 16 bytes long.
Data: < (tyª > 80 28 74 79 AA 01 00 00 00 00 00 00 00 00 00 00
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{71} normal block at 0x000001AA7973E4D0, 16 bytes long.
Data: <ØW Fö > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001AA7973E660, 16 bytes long.
Data: <P Fö > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AA7973F3D0, 16 bytes long.
Data: <0 Fö > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AA7973ED90, 16 bytes long.
Data: <à Fö > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AA7973F1F0, 16 bytes long.
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{66} normal block at 0x000001AA7973ECA0, 16 bytes long.
Data: <p Fö > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AA7973EED0, 16 bytes long.
Data: < À Fö > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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