Task 38643475
| Name | shp2_A01_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7730_3 |
| Workunit | 31589590 |
| Created | 7 May 2026, 14:41:27 UTC |
| Sent | 7 May 2026, 14:41:36 UTC |
| Report deadline | 12 May 2026, 14:41:36 UTC |
| Received | 7 May 2026, 17:03:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 156955 |
| Run time | 17 min 38 sec |
| CPU time | 14 min 36 sec |
| 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 | 744.41 MB |
| Peak swap size | 8.63 GB |
| Peak disk usage | 3.69 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>
18:46:27 (17936): wrapper (7.9.26016): starting
18:46:27 (17936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
18:46:29 (17936): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:46:29 (17936): 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\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 'D:\Boinc_data\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 "D:\Boinc_data\slots\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc_data\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc_data\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc_data\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc_data\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\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
19:01:42 (17936): C:/Windows/system32/cmd.exe exited; CPU time 886.328125
19:01:42 (17936): app exit status: 0x16
19:01:42 (17936): 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: 18532095 bytes.
Dumping objects ->
{3835307} normal block at 0x000001F81F886D40, 48 bytes long.
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 0x000001F821656070, 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 0x000001F8216556B0, 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 0x000001F821655B30, 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 0x000001F8216559B0, 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 0x000001F81F886720, 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 0x000001F82161E500, 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 0x000001F81F857050, 8 bytes long.
Data: < | ø > 00 00 7C 1F F8 01 00 00
{3834570} normal block at 0x000001F82161E710, 102 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 0x000001F81F857370, 8 bytes long.
Data: <ÀŠe!ø > C0 8A 65 21 F8 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F81F861AB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F81F85D690, 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 0x000001F81F863950, 16 bytes long.
Data: <ØA† ø > D8 41 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F81F863900, 16 bytes long.
Data: <°A† ø > B0 41 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F81F85C030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001F81F863130, 16 bytes long.
Data: < A† ø > 88 41 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F81F863680, 16 bytes long.
Data: <`A† ø > 60 41 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F81F863360, 16 bytes long.
Data: <8A† ø > 38 41 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F81F8635E0, 16 bytes long.
Data: < A† ø > 10 41 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F81F85E0D0, 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 0x000001F81F863090, 16 bytes long.
Data: < )† ø > 88 29 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F81F85C390, 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 0x000001F81F8634A0, 16 bytes long.
Data: <`)† ø > 60 29 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F81F862F50, 16 bytes long.
Data: <8)† ø > 38 29 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F81F862EB0, 16 bytes long.
Data: < )† ø > 10 29 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F81F863810, 16 bytes long.
Data: <è(† ø > E8 28 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F81F862D20, 16 bytes long.
Data: <À(† ø > C0 28 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F81F862C30, 16 bytes long.
Data: < († ø > 98 28 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F81F85BA90, 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 0x000001F81F8630E0, 16 bytes long.
Data: <p(† ø > 70 28 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F81F862870, 320 bytes long.
Data: <à0† ø º… ø > E0 30 86 1F F8 01 00 00 90 BA 85 1F F8 01 00 00
{274} normal block at 0x000001F81F863450, 16 bytes long.
Data: <ð@† ø > F0 40 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F81F862E60, 16 bytes long.
Data: <È@† ø > C8 40 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F81F85C630, 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 0x000001F81F863A40, 16 bytes long.
Data: < @† ø > A0 40 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F81F85BF70, 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 0x000001F81F862AF0, 16 bytes long.
Data: <è?† ø > E8 3F 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F81F862E10, 16 bytes long.
Data: <À?† ø > C0 3F 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F81F862D70, 16 bytes long.
Data: < ?† ø > 98 3F 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F81F862B40, 16 bytes long.
Data: <p?† ø > 70 3F 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F81F863310, 16 bytes long.
Data: <H?† ø > 48 3F 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F81F863270, 16 bytes long.
Data: < ?† ø > 20 3F 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F81F862CD0, 16 bytes long.
Data: <ÀÝ… ø > C0 DD 85 1F F8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F81F85DDC0, 40 bytes long.
Data: <Ð,† ø g ø > D0 2C 86 1F F8 01 00 00 20 67 88 1F F8 01 00 00
{260} normal block at 0x000001F81F862F00, 16 bytes long.
Data: < ?† ø > 00 3F 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F81F8637C0, 16 bytes long.
Data: <Ø>† ø > D8 3E 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F81F85C270, 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 0x000001F81F863220, 16 bytes long.
Data: <°>† ø > B0 3E 86 1F F8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F81F863EB0, 992 bytes long.
Data: < 2† ø pÂ… ø > 20 32 86 1F F8 01 00 00 70 C2 85 1F F8 01 00 00
{92} normal block at 0x000001F81F85BF10, 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 0x000001F81F8575A0, 16 bytes long.
Data: < Þ… ø > A0 DE 85 1F F8 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F81F85DEA0, 40 bytes long.
Data: < u… ø ¿… ø > A0 75 85 1F F8 01 00 00 10 BF 85 1F F8 01 00 00
{69} normal block at 0x000001F81F856C40, 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 0x000001F81F857A00, 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 0x000001F81F8572D0, 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 0x000001F81F857640, 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 0x000001F81F856E20, 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 0x000001F81F857500, 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 0x000001F81F857460, 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 0x000001F81F857AF0, 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 0x000001F81F856CE0, 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 0x000001F81F856E70, 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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