Task 38621119
| Name | hif2a_2_A14_A05_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND1989_2 |
| Workunit | 31571867 |
| Created | 19 Apr 2026, 21:11:20 UTC |
| Sent | 19 Apr 2026, 21:11:26 UTC |
| Report deadline | 24 Apr 2026, 21:11:26 UTC |
| Received | 19 Apr 2026, 23:03:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610900 |
| Run time | 1 hours 19 min 18 sec |
| CPU time | 1 hours 7 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,992.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 497.68 MB |
| Peak swap size | 9.51 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:43:49 (83092): wrapper (7.9.26016): starting
17:43:49 (83092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
17:43:50 (83092): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:43:50 (83092): 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
19:01:48 (83092): C:/Windows/system32/cmd.exe exited; CPU time 4025.046875
19:01:48 (83092): app exit status: 0x16
19:01:48 (83092): 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: 133925473 bytes.
Dumping objects ->
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{3835487} normal block at 0x00000153AA714C00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835476} normal block at 0x00000153AA714B90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835465} normal block at 0x00000153AA714AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835454} normal block at 0x00000153AA714A40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835423} normal block at 0x00000153AC46B580, 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) : {3835410} normal block at 0x00000153AA70D060, 8 bytes long.
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{3833957} normal block at 0x00000153AA70DCE0, 8 bytes long.
Data: <PWL¬S > 50 57 4C AC 53 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000153AA700C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000153AA7020B0, 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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{293} normal block at 0x00000153AA715610, 16 bytes long.
Data: < fqªS > 00 66 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000153AA710F30, 32 bytes long.
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{288} normal block at 0x00000153AA716100, 16 bytes long.
Data: <`eqªS > 60 65 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000153AA7147A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000153AA7161F0, 16 bytes long.
Data: <X³oªS > 58 B3 6F AA 53 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000153AA710A50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000153AA715930, 16 bytes long.
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{282} normal block at 0x00000153AA715E30, 16 bytes long.
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{281} normal block at 0x00000153AA715BB0, 16 bytes long.
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{280} normal block at 0x00000153AA715340, 16 bytes long.
Data: <¸²oªS > B8 B2 6F AA 53 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000153AA715890, 16 bytes long.
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{278} normal block at 0x00000153AA715F70, 16 bytes long.
Data: <h²oªS > 68 B2 6F AA 53 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000153AA710ED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000153AA715CA0, 16 bytes long.
Data: <@²oªS > 40 B2 6F AA 53 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000153AA6FB240, 320 bytes long.
Data: < \qªS Ð qªS > A0 5C 71 AA 53 01 00 00 D0 0E 71 AA 53 01 00 00
{274} normal block at 0x00000153AA715F20, 16 bytes long.
Data: <@eqªS > 40 65 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000153AA715A20, 16 bytes long.
Data: < eqªS > 18 65 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000153AA7109F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000153AA715B60, 16 bytes long.
Data: <ðdqªS > F0 64 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000153AA7112F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000153AA715390, 16 bytes long.
Data: <8dqªS > 38 64 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000153AA715430, 16 bytes long.
Data: < dqªS > 10 64 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000153AA7158E0, 16 bytes long.
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{266} normal block at 0x00000153AA715AC0, 16 bytes long.
Data: <ÀcqªS > C0 63 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000153AA715C00, 16 bytes long.
Data: < cqªS > 98 63 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000153AA715700, 16 bytes long.
Data: <pcqªS > 70 63 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000153AA7156B0, 16 bytes long.
Data: <ÀMqªS > C0 4D 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000153AA714DC0, 40 bytes long.
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{260} normal block at 0x00000153AA716290, 16 bytes long.
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{259} normal block at 0x00000153AA7160B0, 16 bytes long.
Data: <(cqªS > 28 63 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000153AA711170, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000153AA715CF0, 16 bytes long.
Data: < cqªS > 00 63 71 AA 53 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000153AA716300, 992 bytes long.
Data: <ð\qªS p qªS > F0 5C 71 AA 53 01 00 00 70 11 71 AA 53 01 00 00
{92} normal block at 0x00000153AA710990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000153AA70D7E0, 16 bytes long.
Data: <pìoªS > 70 EC 6F AA 53 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000153AA6FEC70, 40 bytes long.
Data: <à×pªS qªS > E0 D7 70 AA 53 01 00 00 90 09 71 AA 53 01 00 00
{69} normal block at 0x00000153AA70DC90, 16 bytes long.
Data: < ê¶dö > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000153AA70D240, 16 bytes long.
Data: <@é¶dö > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000153AA70DC40, 16 bytes long.
Data: <øW³dö > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000153AA70DB50, 16 bytes long.
Data: <ØW³dö > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000153AA70DAB0, 16 bytes long.
Data: <P ³dö > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000153AA70DD30, 16 bytes long.
Data: <0 ³dö > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000153AA70DDD0, 16 bytes long.
Data: <à ³dö > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000153AA70D4C0, 16 bytes long.
Data: < ³dö > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000153AA70D790, 16 bytes long.
Data: <p ³dö > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000153AA70D6F0, 16 bytes long.
Data: < À±dö > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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