Task 38644341
| Name | shp2_A05_A25_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2241_2 |
| Workunit | 31589610 |
| Created | 8 May 2026, 13:31:04 UTC |
| Sent | 8 May 2026, 13:31:08 UTC |
| Report deadline | 13 May 2026, 13:31:08 UTC |
| Received | 8 May 2026, 17:12:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621726 |
| Run time | 3 hours 39 min 50 sec |
| CPU time | 3 hours 29 min 2 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 | 694.96 MB |
| Peak swap size | 3.79 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>
15:32:50 (19996): wrapper (7.9.26016): starting
15:32:50 (19996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
15:32:53 (19996): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:32:53 (19996): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
19:11:23 (19996): C:/Windows/system32/cmd.exe exited; CPU time 12542.921875
19:11:23 (19996): app exit status: 0x16
19:11:23 (19996): 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: 194882857 bytes.
Dumping objects ->
{3835298} normal block at 0x000001F99B9D5310, 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 0x000001F99B9D5230, 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 0x000001F99B9D51C0, 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 0x000001F99B9D5150, 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 0x000001F99B9D50E0, 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 0x000001F99D728230, 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 0x000001F99BA2DFF0, 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 0x000001F99B9CE330, 8 bytes long.
Data: < ê›ù > 00 00 EA 9B F9 01 00 00
{3834581} normal block at 0x000001F99BA2E4D0, 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 0x000001F99B9CE2E0, 8 bytes long.
Data: < Ü››ù > 90 DC 9B 9B F9 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F99B9C27C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F99B9BF2C0, 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 0x000001F99B9D5FF0, 16 bytes long.
Data: <ho›ù > 68 6F 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F99B9D6450, 16 bytes long.
Data: <@o›ù > 40 6F 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F99B9D0360, 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 0x000001F99B9D69A0, 16 bytes long.
Data: < o›ù > 18 6F 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F99B9D62C0, 16 bytes long.
Data: <ðn›ù > F0 6E 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F99B9D5CD0, 16 bytes long.
Data: <Èn›ù > C8 6E 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F99B9D6810, 16 bytes long.
Data: < n›ù > A0 6E 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F99B9D53F0, 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 0x000001F99B9D61D0, 16 bytes long.
Data: < ,œ›ù > 18 2C 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F99B9CFAC0, 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 0x000001F99B9D6860, 16 bytes long.
Data: <ð+œ›ù > F0 2B 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F99B9D6950, 16 bytes long.
Data: <È+œ›ù > C8 2B 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F99B9D67C0, 16 bytes long.
Data: < +œ›ù > A0 2B 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F99B9D66D0, 16 bytes long.
Data: <x+œ›ù > 78 2B 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F99B9D6090, 16 bytes long.
Data: <P+œ›ù > 50 2B 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F99B9D6400, 16 bytes long.
Data: <(+œ›ù > 28 2B 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F99B9D0600, 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 0x000001F99B9D6AE0, 16 bytes long.
Data: < +œ›ù > 00 2B 9C 9B F9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F99B9C2B00, 320 bytes long.
Data: <àj›ù ›ù > E0 6A 9D 9B F9 01 00 00 00 06 9D 9B F9 01 00 00
{275} normal block at 0x000001F99B9D6540, 16 bytes long.
Data: < n›ù > 80 6E 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F99B9D6360, 16 bytes long.
Data: <Xn›ù > 58 6E 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F99B9CF9A0, 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 0x000001F99B9D65E0, 16 bytes long.
Data: <0n›ù > 30 6E 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F99B9CFCA0, 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 0x000001F99B9D6BD0, 16 bytes long.
Data: <xm›ù > 78 6D 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F99B9D6720, 16 bytes long.
Data: <Pm›ù > 50 6D 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F99B9D5C80, 16 bytes long.
Data: <(m›ù > 28 6D 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F99B9D6180, 16 bytes long.
Data: < m›ù > 00 6D 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F99B9D5FA0, 16 bytes long.
Data: <Øl›ù > D8 6C 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F99B9D60E0, 16 bytes long.
Data: <°l›ù > B0 6C 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F99B9D5D20, 16 bytes long.
Data: < V›ù > 20 56 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F99B9D5620, 40 bytes long.
Data: < ]›ù 0‚rù > 20 5D 9D 9B F9 01 00 00 30 82 72 9D F9 01 00 00
{261} normal block at 0x000001F99B9D64A0, 16 bytes long.
Data: < l›ù > 90 6C 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F99B9D6270, 16 bytes long.
Data: <hl›ù > 68 6C 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F99B9CFA00, 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 0x000001F99B9D6770, 16 bytes long.
Data: <@l›ù > 40 6C 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F99B9D6C40, 992 bytes long.
Data: <pg›ù úœ›ù > 70 67 9D 9B F9 01 00 00 00 FA 9C 9B F9 01 00 00
{93} normal block at 0x000001F99B9CF7C0, 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 0x000001F99B9CDB10, 16 bytes long.
Data: <𠝛ù > F0 14 9D 9B F9 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F99B9D14F0, 40 bytes long.
Data: < Ûœ›ù À÷œ›ù > 10 DB 9C 9B F9 01 00 00 C0 F7 9C 9B F9 01 00 00
{70} normal block at 0x000001F99B9CE0B0, 16 bytes long.
Data: < êžÚö > 80 EA 9E DA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F99B9CD9D0, 16 bytes long.
Data: <@éžÚö > 40 E9 9E DA F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F99B9CE240, 16 bytes long.
Data: <øW›Úö > F8 57 9B DA F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F99B9CD750, 16 bytes long.
Data: <ØW›Úö > D8 57 9B DA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F99B9CD520, 16 bytes long.
Data: <P ›Úö > 50 04 9B DA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F99B9CDE80, 16 bytes long.
Data: <0 ›Úö > 30 04 9B DA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F99B9CE150, 16 bytes long.
Data: <à ›Úö > E0 02 9B DA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F99B9CDD90, 16 bytes long.
Data: < ›Úö > 10 04 9B DA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F99B9CD890, 16 bytes long.
Data: <p ›Úö > 70 04 9B DA F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F99B9CD840, 16 bytes long.
Data: < À Úö > 18 C0 99 DA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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