Task 38640942
| Name | tnks2_A02_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2513_7 |
| Workunit | 31585199 |
| Created | 2 May 2026, 2:03:47 UTC |
| Sent | 2 May 2026, 2:03:56 UTC |
| Report deadline | 7 May 2026, 2:03:56 UTC |
| Received | 3 May 2026, 9:31:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618086 |
| Run time | 2 min 48 sec |
| CPU time | 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,340.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 528.04 MB |
| Peak swap size | 8.13 GB |
| Peak disk usage | 1.52 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>
02:28:11 (13084): wrapper (7.9.26016): starting
02:28:11 (13084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
02:28:13 (13084): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:28:13 (13084): 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
02:29:33 (13084): C:/Windows/system32/cmd.exe exited; CPU time 54.984375
02:29:33 (13084): app exit status: 0x16
02:29:33 (13084): 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: 1518745 bytes.
Dumping objects ->
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{3835449} normal block at 0x000001BB29A9D7B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835438} normal block at 0x000001BB29A9DA50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835427} normal block at 0x000001BB27DC55E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835416} normal block at 0x000001BB27DC52D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835385} normal block at 0x000001BB29AE9E40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835374} normal block at 0x000001BB29AFFDD0, 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) : {3835371} normal block at 0x000001BB27DBE7F0, 8 bytes long.
Data: < Ö'» > 00 00 D6 27 BB 01 00 00
{3834656} normal block at 0x000001BB29AFFFE0, 102 bytes long.
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Data: < H´)» > 90 48 B4 29 BB 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001BB27DC1BE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001BB27DB7160, 80 bytes long.
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{297} normal block at 0x000001BB27DBFBF0, 32 bytes long.
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Data: < sÜ'» > 98 73 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BB27DC6970, 16 bytes long.
Data: <psÜ'» > 70 73 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BB27DC5650, 48 bytes long.
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{291} normal block at 0x000001BB27DC6920, 16 bytes long.
Data: <ÈõÛ'» > C8 F5 DB 27 BB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BB27DBFB30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001BB27DC6E20, 16 bytes long.
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{287} normal block at 0x000001BB27DC6470, 16 bytes long.
Data: <xõÛ'» > 78 F5 DB 27 BB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BB27DC6420, 16 bytes long.
Data: <PõÛ'» > 50 F5 DB 27 BB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BB27DC7000, 16 bytes long.
Data: <(õÛ'» > 28 F5 DB 27 BB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BB27DC6740, 16 bytes long.
Data: < õÛ'» > 00 F5 DB 27 BB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BB27DC6240, 16 bytes long.
Data: <ØôÛ'» > D8 F4 DB 27 BB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BB27DC0250, 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 0x000001BB27DC63D0, 16 bytes long.
Data: <°ôÛ'» > B0 F4 DB 27 BB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BB27DBF4B0, 320 bytes long.
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{279} normal block at 0x000001BB27DC6B00, 16 bytes long.
Data: <PsÜ'» > 50 73 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BB27DC65B0, 16 bytes long.
Data: <(sÜ'» > 28 73 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BB27DBFA70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001BB27DC6150, 16 bytes long.
Data: < sÜ'» > 00 73 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BB27DC05B0, 32 bytes long.
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{274} normal block at 0x000001BB27DC70A0, 16 bytes long.
Data: <HrÜ'» > 48 72 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BB27DC6D80, 16 bytes long.
Data: < rÜ'» > 20 72 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BB27DC61F0, 16 bytes long.
Data: <øqÜ'» > F8 71 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BB27DC6F60, 16 bytes long.
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{270} normal block at 0x000001BB27DC61A0, 16 bytes long.
Data: <¨qÜ'» > A8 71 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BB27DC67E0, 16 bytes long.
Data: < qÜ'» > 80 71 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BB27DC66F0, 16 bytes long.
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{266} normal block at 0x000001BB27DC5420, 40 bytes long.
Data: <ðfÜ'» @ž®)» > F0 66 DC 27 BB 01 00 00 40 9E AE 29 BB 01 00 00
{265} normal block at 0x000001BB27DC6600, 16 bytes long.
Data: <`qÜ'» > 60 71 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BB27DC64C0, 16 bytes long.
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{263} normal block at 0x000001BB27DC03D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001BB27DC6FB0, 16 bytes long.
Data: < qÜ'» > 10 71 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BB27DC7110, 992 bytes long.
Data: <°oÜ'» Ð Ü'» > B0 6F DC 27 BB 01 00 00 D0 03 DC 27 BB 01 00 00
{97} normal block at 0x000001BB27DBFAD0, 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 0x000001BB27DBD990, 16 bytes long.
Data: < XÜ'» > 10 58 DC 27 BB 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001BB27DC5810, 40 bytes long.
Data: < ÙÛ'» ÐúÛ'» > 90 D9 DB 27 BB 01 00 00 D0 FA DB 27 BB 01 00 00
{74} normal block at 0x000001BB27DBE390, 16 bytes long.
Data: < ê›Hö > 80 EA 9B 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001BB27DBE160, 16 bytes long.
Data: <@é›Hö > 40 E9 9B 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BB27DBE570, 16 bytes long.
Data: <øW Hö > F8 57 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BB27DBE250, 16 bytes long.
Data: <ØW Hö > D8 57 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BB27DBE8E0, 16 bytes long.
Data: <P Hö > 50 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BB27DBDE40, 16 bytes long.
Data: <0 Hö > 30 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BB27DBE070, 16 bytes long.
Data: <à Hö > E0 02 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BB27DBE2A0, 16 bytes long.
Data: < Hö > 10 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BB27DBDDA0, 16 bytes long.
Data: <p Hö > 70 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BB27DBE200, 16 bytes long.
Data: < À–Hö > 18 C0 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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