Task 38601903
| Name | p38_A04_A29_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND3436_0 |
| Workunit | 31556398 |
| Created | 9 Apr 2026, 19:06:55 UTC |
| Sent | 9 Apr 2026, 19:07:05 UTC |
| Report deadline | 14 Apr 2026, 19:07:05 UTC |
| Received | 9 Apr 2026, 19:13:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642092 |
| Run time | 3 min 10 sec |
| CPU time | 1 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,471.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 626.11 MB |
| Peak swap size | 6.69 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:09:12 (22676): wrapper (7.9.26016): starting
21:09:12 (22676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
21:09:16 (22676): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:09:16 (22676): 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
21:11:12 (22676): C:/Windows/system32/cmd.exe exited; CPU time 70.937500
21:11:12 (22676): app exit status: 0x16
21:11:12 (22676): 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: 1260273 bytes.
Dumping objects ->
{3835207} normal block at 0x0000028045C27450, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x0000028045C276F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835185} normal block at 0x0000028045C26D50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835174} normal block at 0x0000028045BF9180, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x0000028045BF8FC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835132} normal block at 0x0000028045BFB360, 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) : {3835119} normal block at 0x0000028045BFA360, 8 bytes long.
Data: < £G > 00 00 A3 47 80 02 00 00
{3833957} normal block at 0x0000028045BF9FF0, 8 bytes long.
Data: < `ÂE > 00 60 C2 45 80 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028045BE09F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000028045BE1D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000028045BFA310, 16 bytes long.
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{293} normal block at 0x0000028045BFA180, 16 bytes long.
Data: <p­¿E > 70 AD BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000028045BF5E20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: < ­¿E > 20 AD BF 45 80 02 00 00 00 00 00 00 00 00 00 00
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Data: <ø¬¿E > F8 AC BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028045BF9F00, 16 bytes long.
Data: <Ь¿E > D0 AC BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028045BF92D0, 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 0x0000028045BFA630, 16 bytes long.
Data: <(S¿E > 28 53 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028045BF5DC0, 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 0x0000028045BF9A50, 16 bytes long.
Data: < S¿E > 00 53 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028045BF9820, 16 bytes long.
Data: <ØR¿E > D8 52 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028045BF9EB0, 16 bytes long.
Data: <°R¿E > B0 52 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028045BF9E10, 16 bytes long.
Data: < R¿E > 88 52 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028045BF9DC0, 16 bytes long.
Data: <`R¿E > 60 52 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028045BF9F50, 16 bytes long.
Data: <8R¿E > 38 52 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028045BF5CA0, 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 0x0000028045BFA040, 16 bytes long.
Data: < R¿E > 10 52 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028045BF5210, 320 bytes long.
Data: <@ ¿E  \¿E > 40 A0 BF 45 80 02 00 00 A0 5C BF 45 80 02 00 00
{274} normal block at 0x0000028045BFA130, 16 bytes long.
Data: <°¬¿E > B0 AC BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028045BF9B40, 16 bytes long.
Data: < ¬¿E > 88 AC BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028045BF5940, 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 0x0000028045BF97D0, 16 bytes long.
Data: <`¬¿E > 60 AC BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028045BF6420, 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 0x0000028045BFA0E0, 16 bytes long.
Data: <¨«¿E > A8 AB BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028045BF9D20, 16 bytes long.
Data: < «¿E > 80 AB BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028045BF9C80, 16 bytes long.
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{266} normal block at 0x0000028045BF9AF0, 16 bytes long.
Data: <0«¿E > 30 AB BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028045BFA680, 16 bytes long.
Data: < «¿E > 08 AB BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028045BFA720, 16 bytes long.
Data: <િE > E0 AA BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028045BF9E60, 16 bytes long.
Data: <ð‘¿E > F0 91 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028045BF91F0, 40 bytes long.
Data: <`ž¿E `³¿E > 60 9E BF 45 80 02 00 00 60 B3 BF 45 80 02 00 00
{260} normal block at 0x0000028045BF9A00, 16 bytes long.
Data: <Àª¿E > C0 AA BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028045BF9870, 16 bytes long.
Data: < ª¿E > 98 AA BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000028045BF5EE0, 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 0x0000028045BFA5E0, 16 bytes long.
Data: <pª¿E > 70 AA BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000028045BFAA70, 992 bytes long.
Data: <ॿE à^¿E > E0 A5 BF 45 80 02 00 00 E0 5E BF 45 80 02 00 00
{92} normal block at 0x0000028045BF6060, 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 0x0000028045BED7B0, 16 bytes long.
Data: <`’¿E > 60 92 BF 45 80 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000028045BF9260, 40 bytes long.
Data: <°×¾E ``¿E > B0 D7 BE 45 80 02 00 00 60 60 BF 45 80 02 00 00
{69} normal block at 0x0000028045BED6C0, 16 bytes long.
Data: < êÑÍö > 80 EA D1 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028045BED670, 16 bytes long.
Data: <@éÑÍö > 40 E9 D1 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028045BED620, 16 bytes long.
Data: <øWÎÍö > F8 57 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028045BED4E0, 16 bytes long.
Data: <ØWÎÍö > D8 57 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028045BED440, 16 bytes long.
Data: <P ÎÍö > 50 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028045BED3A0, 16 bytes long.
Data: <0 ÎÍö > 30 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028045BEE2A0, 16 bytes long.
Data: <à ÎÍö > E0 02 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028045BED3F0, 16 bytes long.
Data: < ÎÍö > 10 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028045BEE200, 16 bytes long.
Data: <p ÎÍö > 70 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000028045BEE1B0, 16 bytes long.
Data: < ÀÌÍö > 18 C0 CC CD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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