Task 38639889
| Name | tnks2_A26_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND7565_5 |
| Workunit | 31585342 |
| Created | 1 May 2026, 3:30:00 UTC |
| Sent | 1 May 2026, 3:30:10 UTC |
| Report deadline | 6 May 2026, 3:30:10 UTC |
| Received | 1 May 2026, 4:29:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642071 |
| Run time | 4 min 34 sec |
| CPU time | 2 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,880.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 448.80 MB |
| Peak swap size | 6.47 GB |
| Peak disk usage | 3.22 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>
06:24:18 (1516): wrapper (7.9.26016): starting
06:24:18 (1516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
06:24:19 (1516): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:24:19 (1516): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
06:27:14 (1516): C:/Windows/system32/cmd.exe exited; CPU time 154.531250
06:27:14 (1516): app exit status: 0x16
06:27:14 (1516): 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: 3127601 bytes.
Dumping objects ->
{3835325} normal block at 0x000002216B4ED4D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x0000022169965090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x0000022169965020, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x0000022169965100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x0000022169964FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x000002216B539170, 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) : {3835237} normal block at 0x000002216995D6D0, 8 bytes long.
Data: < Æi! > 00 00 C6 69 21 02 00 00
{3833959} normal block at 0x000002216995DAE0, 8 bytes long.
Data: <°Ù”i! > B0 D9 94 69 21 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022169951520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022169952040, 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 0x0000022169965B60, 16 bytes long.
Data: <Xm–i! > 58 6D 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022169966970, 16 bytes long.
Data: <0m–i! > 30 6D 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022169960010, 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 0x00000221699668D0, 16 bytes long.
Data: < m–i! > 08 6D 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022169965F70, 16 bytes long.
Data: <àl–i! > E0 6C 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022169966740, 16 bytes long.
Data: <¸l–i! > B8 6C 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022169965E80, 16 bytes long.
Data: < l–i! > 90 6C 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022169965330, 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 0x0000022169965C50, 16 bytes long.
Data: < õ”i! > 08 F5 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000221699604F0, 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 0x0000022169965CF0, 16 bytes long.
Data: <àô”i! > E0 F4 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000221699666F0, 16 bytes long.
Data: <¸ô”i! > B8 F4 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022169966380, 16 bytes long.
Data: < ô”i! > 90 F4 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022169966060, 16 bytes long.
Data: <hô”i! > 68 F4 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022169965C00, 16 bytes long.
Data: <@ô”i! > 40 F4 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022169965DE0, 16 bytes long.
Data: < ô”i! > 18 F4 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002216995FD70, 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 0x0000022169965B10, 16 bytes long.
Data: <ðó”i! > F0 F3 94 69 21 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002216994F3F0, 320 bytes long.
Data: < [–i! pý•i! > 10 5B 96 69 21 02 00 00 70 FD 95 69 21 02 00 00
{275} normal block at 0x0000022169966880, 16 bytes long.
Data: <pl–i! > 70 6C 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022169966920, 16 bytes long.
Data: <Hl–i! > 48 6C 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022169960370, 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 0x0000022169966100, 16 bytes long.
Data: < l–i! > 20 6C 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002216995F8F0, 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 0x0000022169965D40, 16 bytes long.
Data: <hk–i! > 68 6B 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000221699666A0, 16 bytes long.
Data: <@k–i! > 40 6B 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022169966600, 16 bytes long.
Data: < k–i! > 18 6B 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000221699665B0, 16 bytes long.
Data: <ðj–i! > F0 6A 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000221699669C0, 16 bytes long.
Data: <Èj–i! > C8 6A 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022169966560, 16 bytes long.
Data: < j–i! > A0 6A 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022169965AC0, 16 bytes long.
Data: <PR–i! > 50 52 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022169965250, 40 bytes long.
Data: <ÀZ–i! p‘Sk! > C0 5A 96 69 21 02 00 00 70 91 53 6B 21 02 00 00
{261} normal block at 0x0000022169966830, 16 bytes long.
Data: < j–i! > 80 6A 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000221699664C0, 16 bytes long.
Data: <Xj–i! > 58 6A 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002216995F710, 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 0x0000022169966240, 16 bytes long.
Data: <0j–i! > 30 6A 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022169966A30, 992 bytes long.
Data: <@b–i! ÷•i! > 40 62 96 69 21 02 00 00 10 F7 95 69 21 02 00 00
{93} normal block at 0x000002216995FCB0, 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 0x000002216995D630, 16 bytes long.
Data: < –i! > 10 0F 96 69 21 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022169960F10, 40 bytes long.
Data: <0Ö•i! °ü•i! > 30 D6 95 69 21 02 00 00 B0 FC 95 69 21 02 00 00
{70} normal block at 0x000002216995D900, 16 bytes long.
Data: < êsÏö > 80 EA 73 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002216995D540, 16 bytes long.
Data: <@ésÏö > 40 E9 73 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002216995D680, 16 bytes long.
Data: <øWpÏö > F8 57 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002216995E260, 16 bytes long.
Data: <ØWpÏö > D8 57 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002216995D3B0, 16 bytes long.
Data: <P pÏö > 50 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002216995E210, 16 bytes long.
Data: <0 pÏö > 30 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002216995DF40, 16 bytes long.
Data: <à pÏö > E0 02 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002216995D7C0, 16 bytes long.
Data: < pÏö > 10 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002216995D400, 16 bytes long.
Data: <p pÏö > 70 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002216995D8B0, 16 bytes long.
Data: < ÀnÏö > 18 C0 6E CF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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