Task 38644565
| Name | shp2_A20_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7460_1 |
| Workunit | 31589692 |
| Created | 8 May 2026, 22:36:09 UTC |
| Sent | 8 May 2026, 22:36:12 UTC |
| Report deadline | 13 May 2026, 22:36:12 UTC |
| Received | 8 May 2026, 22:45:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 156955 |
| Run time | 9 min 7 sec |
| CPU time | 1 hours 30 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,244.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 740.48 MB |
| Peak swap size | 8.62 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
%1 nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:41:28 (24564): wrapper (7.9.26016): starting
00:41:28 (24564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
00:41:30 (24564): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:30 (24564): 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 'D:\Boinc_data\slots\1\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 'D:\Boinc_data\slots\1\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 "D:\Boinc_data\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\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
00:43:23 (24564): C:/Windows/system32/cmd.exe exited; CPU time 5400.281250
00:43:23 (24564): app exit status: 0x16
00:43:23 (24564): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 2412545 bytes.
Dumping objects ->
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Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835296} normal block at 0x00000279ACB656D0, 32 bytes long.
Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835285} normal block at 0x00000279ACB66450, 32 bytes long.
Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74
{3835274} normal block at 0x00000279ACB665D0, 32 bytes long.
Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835263} normal block at 0x00000279ACB65970, 32 bytes long.
Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F
{3835232} normal block at 0x00000279AADB85D0, 48 bytes long.
Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835221} normal block at 0x00000279ACB2F900, 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) : {3835218} normal block at 0x00000279AAD86E70, 8 bytes long.
Data: < Òªy > 00 00 D2 AA 79 02 00 00
{3834570} normal block at 0x00000279ACB301F0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: < Ž¶¬y > 90 8E B6 AC 79 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000279AAD93AC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000279AAD94A00, 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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{292} normal block at 0x00000279AAD8C210, 32 bytes long.
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Data: <H]Ùªy > 48 5D D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x00000279AAD8DAB0, 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 0x00000279AAD95140, 16 bytes long.
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{285} normal block at 0x00000279AAD8C330, 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 0x00000279AAD95370, 16 bytes long.
Data: <pIÙªy > 70 49 D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000279AAD954B0, 16 bytes long.
Data: <HIÙªy > 48 49 D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000279AAD950A0, 16 bytes long.
Data: < IÙªy > 20 49 D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000279AAD95050, 16 bytes long.
Data: <øHÙªy > F8 48 D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000279AAD953C0, 16 bytes long.
Data: <ÐHÙªy > D0 48 D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000279AAD958C0, 16 bytes long.
Data: <¨HÙªy > A8 48 D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000279AAD8BD90, 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 0x00000279AAD95640, 16 bytes long.
Data: < HÙªy > 80 48 D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000279AAD94880, 320 bytes long.
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Data: < ]Ùªy > 00 5D D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
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{272} normal block at 0x00000279AAD8BAF0, 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 0x00000279AAD95820, 16 bytes long.
Data: <°\Ùªy > B0 5C D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000279AAD8B9D0, 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 0x00000279AAD95A50, 16 bytes long.
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{268} normal block at 0x00000279AAD95280, 16 bytes long.
Data: <Ð[Ùªy > D0 5B D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000279AAD95460, 16 bytes long.
Data: <¨[Ùªy > A8 5B D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000279AAD955F0, 16 bytes long.
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{264} normal block at 0x00000279AAD94FB0, 16 bytes long.
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{262} normal block at 0x00000279AAD94E70, 16 bytes long.
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{261} normal block at 0x00000279AAD8DC70, 40 bytes long.
Data: <pNÙªy Ð…Ûªy > 70 4E D9 AA 79 02 00 00 D0 85 DB AA 79 02 00 00
{260} normal block at 0x00000279AAD94F60, 16 bytes long.
Data: < [Ùªy > 10 5B D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000279AAD952D0, 16 bytes long.
Data: <èZÙªy > E8 5A D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000279AAD8C090, 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 0x00000279AAD94CE0, 16 bytes long.
Data: <ÀZÙªy > C0 5A D9 AA 79 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000279AAD95AC0, 992 bytes long.
Data: <àLÙªy Àتy > E0 4C D9 AA 79 02 00 00 90 C0 D8 AA 79 02 00 00
{92} normal block at 0x00000279AAD8BFD0, 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 0x00000279AAD87140, 16 bytes long.
Data: < Þتy > A0 DE D8 AA 79 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000279AAD8DEA0, 40 bytes long.
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{69} normal block at 0x00000279AAD87640, 16 bytes long.
Data: < êåhö > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000279AAD86D30, 16 bytes long.
Data: <@éåhö > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000279AAD87B40, 16 bytes long.
Data: <øWâhö > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000279AAD879B0, 16 bytes long.
Data: <ØWâhö > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000279AAD87190, 16 bytes long.
Data: <P âhö > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000279AAD86FB0, 16 bytes long.
Data: <0 âhö > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000279AAD87870, 16 bytes long.
Data: <à âhö > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000279AAD87AF0, 16 bytes long.
Data: < âhö > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000279AAD875F0, 16 bytes long.
Data: <p âhö > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000279AAD87550, 16 bytes long.
Data: < Ààhö > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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