Task 38625676
| Name | PTP1B_A01_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND5106_0 |
| Workunit | 31575844 |
| Created | 23 Apr 2026, 22:23:45 UTC |
| Sent | 23 Apr 2026, 22:23:52 UTC |
| Report deadline | 28 Apr 2026, 22:23:52 UTC |
| Received | 24 Apr 2026, 1:36:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627499 |
| Run time | 3 hours 10 min 35 sec |
| CPU time | 3 hours 1 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,187.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 549.29 MB |
| Peak swap size | 5.09 GB |
| Peak disk usage | 3.56 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke k�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:24:58 (13940): wrapper (7.9.26016): starting
00:24:58 (13940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
00:24:59 (13940): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:24:59 (13940): 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
03:34:44 (13940): C:/Windows/system32/cmd.exe exited; CPU time 10896.921875
03:34:44 (13940): app exit status: 0x16
03:34:44 (13940): 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: 160067421 bytes.
Dumping objects ->
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{3835202} normal block at 0x0000020DA8A165F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835191} normal block at 0x0000020DA8A16B30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x0000020DA8A169E0, 48 bytes long.
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{3835149} normal block at 0x0000020DAA569E30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835138} normal block at 0x0000020DAA57FE00, 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) : {3835135} normal block at 0x0000020DA8A0EEA0, 8 bytes long.
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Data: <àj_ª > E0 6A 5F AA 0D 02 00 00
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Data: < ~¡¨ > 88 7E A1 A8 0D 02 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x0000020DA8A16660, 48 bytes long.
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{286} normal block at 0x0000020DA8A12FD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000020DA8A17230, 16 bytes long.
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{283} normal block at 0x0000020DA8A17640, 16 bytes long.
Data: < " ¨ > 18 22 A0 A8 0D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020DA8A17960, 16 bytes long.
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{281} normal block at 0x0000020DA8A16E20, 16 bytes long.
Data: <È! ¨ > C8 21 A0 A8 0D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020DA8A174B0, 16 bytes long.
Data: < ! ¨ > A0 21 A0 A8 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020DA8A17460, 16 bytes long.
Data: <x! ¨ > 78 21 A0 A8 0D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020DA8A12CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000020DA8A17320, 16 bytes long.
Data: <P! ¨ > 50 21 A0 A8 0D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020DA8A02150, 320 bytes long.
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{275} normal block at 0x0000020DA8A17910, 16 bytes long.
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{274} normal block at 0x0000020DA8A170A0, 16 bytes long.
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{273} normal block at 0x0000020DA8A12730, 32 bytes long.
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{271} normal block at 0x0000020DA8A128B0, 32 bytes long.
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{270} normal block at 0x0000020DA8A17870, 16 bytes long.
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{269} normal block at 0x0000020DA8A175F0, 16 bytes long.
Data: < }¡¨ > 10 7D A1 A8 0D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020DA8A17410, 16 bytes long.
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{263} normal block at 0x0000020DA8A16DD0, 16 bytes long.
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{262} normal block at 0x0000020DA8A167B0, 40 bytes long.
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{261} normal block at 0x0000020DA8A17780, 16 bytes long.
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{260} normal block at 0x0000020DA8A16D30, 16 bytes long.
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{259} normal block at 0x0000020DA8A12430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000020DA8A17000, 16 bytes long.
Data: < |¡¨ > 00 7C A1 A8 0D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020DA8A17C00, 992 bytes long.
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{93} normal block at 0x0000020DA8A12A30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000020DA8A0F580, 16 bytes long.
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{70} normal block at 0x0000020DA8A0F4E0, 16 bytes long.
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{69} normal block at 0x0000020DA8A0EBD0, 16 bytes long.
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{68} normal block at 0x0000020DA8A0F350, 16 bytes long.
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{67} normal block at 0x0000020DA8A0F0D0, 16 bytes long.
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{66} normal block at 0x0000020DA8A0EB80, 16 bytes long.
Data: <P Ôó÷ > 50 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020DA8A0F620, 16 bytes long.
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{64} normal block at 0x0000020DA8A0EC20, 16 bytes long.
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{63} normal block at 0x0000020DA8A0F2B0, 16 bytes long.
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{62} normal block at 0x0000020DA8A0EB30, 16 bytes long.
Data: <p Ôó÷ > 70 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020DA8A0EEF0, 16 bytes long.
Data: < ÀÒó÷ > 18 C0 D2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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