Task 38620667
| Name | CDK2_A06_A05_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND8982_0 |
| Workunit | 31571797 |
| Created | 19 Apr 2026, 10:56:30 UTC |
| Sent | 19 Apr 2026, 10:56:32 UTC |
| Report deadline | 24 Apr 2026, 10:56:32 UTC |
| Received | 19 Apr 2026, 22:38:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651966 |
| Run time | 1 hours 0 min 20 sec |
| CPU time | 50 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,653.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 773.77 MB |
| Peak swap size | 12.97 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:37:37 (17116): wrapper (7.9.26016): starting
23:37:37 (17116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
23:37:38 (17116): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:37:38 (17116): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
00:37:14 (17116): C:/Windows/system32/cmd.exe exited; CPU time 3023.531250
00:37:14 (17116): app exit status: 0x16
00:37:14 (17116): called boinc_finish(195)
0 bytes in 0 Free Blocks.
656 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: 49923421 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835668} normal block at 0x00000255B3FE4160, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835657} normal block at 0x00000255B22D4C40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835646} normal block at 0x00000255B22D4BD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835635} normal block at 0x00000255B22D4A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835604} normal block at 0x00000255B3F56C40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835593} normal block at 0x00000255B22CA9A0, 200 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) : {3835590} normal block at 0x00000255B22CDD30, 8 bytes long.
Data: < * U > 00 00 2A B2 55 02 00 00
{3834756} normal block at 0x00000255B22CC320, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000255B22CDAB0, 8 bytes long.
Data: < Fû³U > 20 46 FB B3 55 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000255B22C0DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000255B22C18C0, 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 0x00000255B22D5410, 16 bytes long.
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Data: < d- U > A0 64 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000255B22D6040, 16 bytes long.
Data: <xd- U > 78 64 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000255B22D5730, 16 bytes long.
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{287} normal block at 0x00000255B22D4CB0, 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 0x00000255B22D58C0, 16 bytes long.
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{285} normal block at 0x00000255B22D09E0, 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 0x00000255B22D5AF0, 16 bytes long.
Data: < ý+ U > 10 FD 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000255B22D6180, 16 bytes long.
Data: <èü+ U > E8 FC 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000255B22D6090, 16 bytes long.
Data: <Àü+ U > C0 FC 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000255B22D5910, 16 bytes long.
Data: < ü+ U > 98 FC 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000255B22D52D0, 16 bytes long.
Data: <pü+ U > 70 FC 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000255B22D5DC0, 16 bytes long.
Data: <Hü+ U > 48 FC 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000255B22D1460, 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 0x00000255B22D5B40, 16 bytes long.
Data: < ü+ U > 20 FC 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000255B22BFC20, 320 bytes long.
Data: <@[- U ` - U > 40 5B 2D B2 55 02 00 00 60 14 2D B2 55 02 00 00
{274} normal block at 0x00000255B22D6130, 16 bytes long.
Data: <0d- U > 30 64 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000255B22D5CD0, 16 bytes long.
Data: < d- U > 08 64 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000255B22D07A0, 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 0x00000255B22D5A50, 16 bytes long.
Data: <àc- U > E0 63 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000255B22D1100, 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 0x00000255B22D5A00, 16 bytes long.
Data: <(c- U > 28 63 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000255B22D60E0, 16 bytes long.
Data: < c- U > 00 63 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000255B22D5AA0, 16 bytes long.
Data: <Øb- U > D8 62 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000255B22D54B0, 16 bytes long.
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{261} normal block at 0x00000255B22D4620, 40 bytes long.
Data: <°Y- U @lõ³U > B0 59 2D B2 55 02 00 00 40 6C F5 B3 55 02 00 00
{260} normal block at 0x00000255B22D55F0, 16 bytes long.
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{259} normal block at 0x00000255B22D5E10, 16 bytes long.
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{258} normal block at 0x00000255B22D0740, 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 0x00000255B22D5500, 16 bytes long.
Data: <ða- U > F0 61 2D B2 55 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000255B22D61F0, 992 bytes long.
Data: < U- U @ - U > 00 55 2D B2 55 02 00 00 40 07 2D B2 55 02 00 00
{92} normal block at 0x00000255B22D10A0, 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 0x00000255B22CD240, 16 bytes long.
Data: <@â+ U > 40 E2 2B B2 55 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000255B22BE240, 40 bytes long.
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{69} normal block at 0x00000255B22CD470, 16 bytes long.
Data: < ê› ö > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000255B22CCFC0, 16 bytes long.
Data: <@é› ö > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000255B22CD6F0, 16 bytes long.
Data: <øW ö > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000255B22CD790, 16 bytes long.
Data: <ØW ö > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000255B22CDC90, 16 bytes long.
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{64} normal block at 0x00000255B22CD9C0, 16 bytes long.
Data: <0 ö > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000255B22CD740, 16 bytes long.
Data: <à ö > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000255B22CD3D0, 16 bytes long.
Data: < ö > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000255B22CD970, 16 bytes long.
Data: <p ö > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000255B22CD1A0, 16 bytes long.
Data: < À– ö > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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