Task 38626033
| Name | cdk8_A24_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND9483_0 |
| Workunit | 31576148 |
| Created | 24 Apr 2026, 7:50:04 UTC |
| Sent | 24 Apr 2026, 7:50:09 UTC |
| Report deadline | 29 Apr 2026, 7:50:09 UTC |
| Received | 24 Apr 2026, 10:57:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631341 |
| Run time | 3 hours 4 min 47 sec |
| CPU time | 2 hours 54 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,151.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 881.95 MB |
| Peak swap size | 14.82 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:51:49 (23536): wrapper (7.9.26016): starting
09:51:49 (23536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
09:51:52 (23536): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:51:52 (23536): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
12:55:04 (23536): C:/Windows/system32/cmd.exe exited; CPU time 10447.406250
12:55:04 (23536): app exit status: 0x16
12:55:04 (23536): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 167084063 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
{3835293} normal block at 0x0000029290465940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x0000029290465470, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835271} normal block at 0x00000292904658D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x0000029290465710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835229} normal block at 0x00000292923D7560, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000002929048A9E0, 180 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) : {3835215} normal block at 0x000002929045D550, 8 bytes long.
Data: < œ ’ > 00 00 9C 90 92 02 00 00
{3834590} normal block at 0x000002929048A710, 180 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 0x000002929045E4A0, 8 bytes long.
Data: <ÀOC’’ > C0 4F 43 92 92 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029290450B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029290452920, 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 0x0000029290466890, 16 bytes long.
Data: <ðqF ’ > F0 71 46 90 92 02 00 00 00 00 00 00 00 00 00 00
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Data: <ÈqF ’ > C8 71 46 90 92 02 00 00 00 00 00 00 00 00 00 00
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Data: < qF ’ > A0 71 46 90 92 02 00 00 00 00 00 00 00 00 00 00
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Data: <xqF ’ > 78 71 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029290466700, 16 bytes long.
Data: <PqF ’ > 50 71 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029290465320, 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 0x0000029290466660, 16 bytes long.
Data: <xÈD ’ > 78 C8 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002929045FBA0, 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 0x00000292904667A0, 16 bytes long.
Data: <PÈD ’ > 50 C8 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000292904666B0, 16 bytes long.
Data: <(ÈD ’ > 28 C8 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000292904660C0, 16 bytes long.
Data: < ÈD ’ > 00 C8 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029290466E80, 16 bytes long.
Data: <ØÇD ’ > D8 C7 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029290466020, 16 bytes long.
Data: <°ÇD ’ > B0 C7 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000292904662F0, 16 bytes long.
Data: < ÇD ’ > 88 C7 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002929045F840, 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 0x0000029290466E30, 16 bytes long.
Data: <`ÇD ’ > 60 C7 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002929044C760, 320 bytes long.
Data: <0nF ’ @øE ’ > 30 6E 46 90 92 02 00 00 40 F8 45 90 92 02 00 00
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Data: <0qF ’ > 30 71 46 90 92 02 00 00 00 00 00 00 00 00 00 00
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Data: < qF ’ > 08 71 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002929045FDE0, 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 0x00000292904665C0, 16 bytes long.
Data: <àpF ’ > E0 70 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029290460440, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: <(pF ’ > 28 70 46 90 92 02 00 00 00 00 00 00 00 00 00 00
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Data: < pF ’ > 00 70 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000292904664D0, 16 bytes long.
Data: <ØoF ’ > D8 6F 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029290466CA0, 16 bytes long.
Data: <°oF ’ > B0 6F 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029290466CF0, 16 bytes long.
Data: < oF ’ > 88 6F 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000292904661B0, 16 bytes long.
Data: <`oF ’ > 60 6F 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029290466480, 16 bytes long.
Data: <°YF ’ > B0 59 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000292904659B0, 40 bytes long.
Data: < dF ’ `u=’’ > 80 64 46 90 92 02 00 00 60 75 3D 92 92 02 00 00
{260} normal block at 0x0000029290466DE0, 16 bytes long.
Data: <@oF ’ > 40 6F 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029290466B60, 16 bytes long.
Data: < oF ’ > 18 6F 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002929045FC00, 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 0x0000029290465F30, 16 bytes long.
Data: <ðnF ’ > F0 6E 46 90 92 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000029290466EF0, 992 bytes long.
Data: <0_F ’ üE ’ > 30 5F 46 90 92 02 00 00 00 FC 45 90 92 02 00 00
{92} normal block at 0x000002929045F8A0, 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 0x000002929045D9B0, 16 bytes long.
Data: <ððD ’ > F0 F0 44 90 92 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002929044F0F0, 40 bytes long.
Data: <°ÙE ’  øE ’ > B0 D9 45 90 92 02 00 00 A0 F8 45 90 92 02 00 00
{69} normal block at 0x000002929045E450, 16 bytes long.
Data: < ê+Aö > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002929045E1D0, 16 bytes long.
Data: <@é+Aö > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002929045DE60, 16 bytes long.
Data: <øW(Aö > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002929045D960, 16 bytes long.
Data: <ØW(Aö > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002929045DE10, 16 bytes long.
Data: <P (Aö > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002929045DD20, 16 bytes long.
Data: <0 (Aö > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002929045E3B0, 16 bytes long.
Data: <à (Aö > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002929045DCD0, 16 bytes long.
Data: < (Aö > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002929045D5F0, 16 bytes long.
Data: <p (Aö > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002929045DBE0, 16 bytes long.
Data: < À&Aö > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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