Task 38627307
| Name | cdk8_A16_A31_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2003_0 |
| Workunit | 31577306 |
| Created | 24 Apr 2026, 11:42:29 UTC |
| Sent | 24 Apr 2026, 11:57:51 UTC |
| Report deadline | 29 Apr 2026, 11:57:51 UTC |
| Received | 27 Apr 2026, 15:13:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621726 |
| Run time | 42 min 31 sec |
| CPU time | 39 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,311.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,011.93 MB |
| Peak swap size | 3.86 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:31:09 (13880): wrapper (7.9.26016): starting
16:31:09 (13880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
16:31:15 (13880): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:31:15 (13880): 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
17:12:12 (13880): C:/Windows/system32/cmd.exe exited; CPU time 2366.437500
17:12:12 (13880): app exit status: 0x16
17:12:12 (13880): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 35986193 bytes.
Dumping objects ->
{3835298} normal block at 0x00000274EAD15A60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x00000274EAD15520, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x00000274EAD154B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x00000274EAD156E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x00000274EAD15440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x00000274EC8AA680, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x00000274EAD7B270, 141 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) : {3835209} normal block at 0x00000274EAD0DA60, 8 bytes long.
Data: < Ëêt > 00 00 CB EA 74 02 00 00
{3834581} normal block at 0x00000274EAD7B680, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000274EAD0D9C0, 8 bytes long.
Data: < ÜÏêt > 90 DC CF EA 74 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000274EAD01080, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000274EAD02710, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000274EAD162D0, 16 bytes long.
Data: <8sÑêt > 38 73 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000274EAD160F0, 16 bytes long.
Data: < sÑêt > 10 73 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000274EAD0FBF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000274EAD16050, 16 bytes long.
Data: <èrÑêt > E8 72 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000274EAD16AF0, 16 bytes long.
Data: <ÀrÑêt > C0 72 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000274EAD16370, 16 bytes long.
Data: < rÑêt > 98 72 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000274EAD169B0, 16 bytes long.
Data: <prÑêt > 70 72 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000274EAD15980, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000274EAD16500, 16 bytes long.
Data: <è÷Ïêt > E8 F7 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000274EAD0FFB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000274EAD16D20, 16 bytes long.
Data: <À÷Ïêt > C0 F7 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000274EAD163C0, 16 bytes long.
Data: < ÷Ïêt > 98 F7 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000274EAD165A0, 16 bytes long.
Data: <p÷Ïêt > 70 F7 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000274EAD16410, 16 bytes long.
Data: <H÷Ïêt > 48 F7 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000274EAD16960, 16 bytes long.
Data: < ÷Ïêt > 20 F7 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000274EAD16FA0, 16 bytes long.
Data: <øöÏêt > F8 F6 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000274EAD103D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000274EAD16A50, 16 bytes long.
Data: <ÐöÏêt > D0 F6 CF EA 74 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000274EACFF6D0, 320 bytes long.
Data: <PjÑêt Ð Ñêt > 50 6A D1 EA 74 02 00 00 D0 03 D1 EA 74 02 00 00
{275} normal block at 0x00000274EAD16C30, 16 bytes long.
Data: <PrÑêt > 50 72 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000274EAD165F0, 16 bytes long.
Data: <(rÑêt > 28 72 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000274EAD100D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000274EAD167D0, 16 bytes long.
Data: < rÑêt > 00 72 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000274EAD0FE30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000274EAD16460, 16 bytes long.
Data: <HqÑêt > 48 71 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000274EAD16E60, 16 bytes long.
Data: < qÑêt > 20 71 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000274EAD16CD0, 16 bytes long.
Data: <øpÑêt > F8 70 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000274EAD164B0, 16 bytes long.
Data: <ÐpÑêt > D0 70 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000274EAD166E0, 16 bytes long.
Data: <¨pÑêt > A8 70 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000274EAD16AA0, 16 bytes long.
Data: < pÑêt > 80 70 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000274EAD16F50, 16 bytes long.
Data: < YÑêt > 10 59 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000274EAD15910, 40 bytes long.
Data: <PoÑêt ¦Šìt > 50 6F D1 EA 74 02 00 00 80 A6 8A EC 74 02 00 00
{261} normal block at 0x00000274EAD16640, 16 bytes long.
Data: <`pÑêt > 60 70 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000274EAD16BE0, 16 bytes long.
Data: <8pÑêt > 38 70 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000274EAD10790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000274EAD16690, 16 bytes long.
Data: < pÑêt > 10 70 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000274EAD17010, 992 bytes long.
Data: < fÑêt Ñêt > 90 66 D1 EA 74 02 00 00 90 07 D1 EA 74 02 00 00
{93} normal block at 0x00000274EAD10130, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000274EAD0E550, 16 bytes long.
Data: <À Ñêt > C0 18 D1 EA 74 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000274EAD118C0, 40 bytes long.
Data: <PåÐêt 0 Ñêt > 50 E5 D0 EA 74 02 00 00 30 01 D1 EA 74 02 00 00
{70} normal block at 0x00000274EAD0E640, 16 bytes long.
Data: < êç°ö > 80 EA E7 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000274EAD0D8D0, 16 bytes long.
Data: <@éç°ö > 40 E9 E7 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000274EAD0E780, 16 bytes long.
Data: <øWä°ö > F8 57 E4 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000274EAD0E410, 16 bytes long.
Data: <ØWä°ö > D8 57 E4 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000274EAD0E3C0, 16 bytes long.
Data: <P ä°ö > 50 04 E4 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000274EAD0DF60, 16 bytes long.
Data: <0 ä°ö > 30 04 E4 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000274EAD0D970, 16 bytes long.
Data: <à ä°ö > E0 02 E4 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000274EAD0DE70, 16 bytes long.
Data: < ä°ö > 10 04 E4 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000274EAD0E190, 16 bytes long.
Data: <p ä°ö > 70 04 E4 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000274EAD0D880, 16 bytes long.
Data: < Àâ°ö > 18 C0 E2 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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