Task 38644604
| Name | shp2_A10_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7009_5 |
| Workunit | 31589642 |
| Created | 9 May 2026, 0:34:18 UTC |
| Sent | 9 May 2026, 0:34:24 UTC |
| Report deadline | 14 May 2026, 0:34:24 UTC |
| Received | 9 May 2026, 1:02:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651763 |
| Run time | 3 min 47 sec |
| CPU time | 1 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,686.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 875.04 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 3.60 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:58:35 (29420): wrapper (7.9.26016): starting
02:58:35 (29420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
02:58:41 (29420): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:58:41 (29420): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
03:00:46 (29420): C:/Windows/system32/cmd.exe exited; CPU time 86.218750
03:00:46 (29420): app exit status: 0x16
03:00:46 (29420): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 2545855 bytes.
Dumping objects ->
{3835512} normal block at 0x0000021745DF7360, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835501} normal block at 0x0000021745DF70C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835490} normal block at 0x0000021745DF7A60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835479} normal block at 0x00000217440878E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835468} normal block at 0x0000021744087870, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835437} normal block at 0x0000021745D9BC40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835426} normal block at 0x0000021745DB2200, 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) : {3835423} normal block at 0x000002174407E8A0, 8 bytes long.
Data: < fD > 00 00 66 44 17 02 00 00
{3834674} normal block at 0x0000021745DB1E90, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000002174407DEA0, 8 bytes long.
Data: < zâE > 00 7A E2 45 17 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021744076110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021744074820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000021744089C70, 16 bytes long.
Data: < ¥ D > 08 A5 08 44 17 02 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x0000021744089950, 16 bytes long.
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{285} normal block at 0x0000021744089AE0, 16 bytes long.
Data: <h¤ D > 68 A4 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000217440896D0, 16 bytes long.
Data: <@¤ D > 40 A4 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000217440875D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000021744089450, 16 bytes long.
Data: <È/ D > C8 2F 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000217440851D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000021744089FE0, 16 bytes long.
Data: < / D > A0 2F 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021744089F40, 16 bytes long.
Data: <x/ D > 78 2F 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000217440893B0, 16 bytes long.
Data: <P/ D > 50 2F 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021744089EF0, 16 bytes long.
Data: <(/ D > 28 2F 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021744089810, 16 bytes long.
Data: < / D > 00 2F 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000217440898B0, 16 bytes long.
Data: <Ø. D > D8 2E 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021744085230, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000021744089E50, 16 bytes long.
Data: <°. D > B0 2E 07 44 17 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021744072EB0, 320 bytes long.
Data: <Pž D 0R D > 50 9E 08 44 17 02 00 00 30 52 08 44 17 02 00 00
{270} normal block at 0x0000021744089680, 16 bytes long.
Data: < ¤ D > 20 A4 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021744089BD0, 16 bytes long.
Data: <ø£ D > F8 A3 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021744084C90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000021744089270, 16 bytes long.
Data: <У D > D0 A3 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021744084DB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000021744089360, 16 bytes long.
Data: < £ D > 18 A3 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021744089DB0, 16 bytes long.
Data: <ð D > F0 A2 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021744089310, 16 bytes long.
Data: <È D > C8 A2 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021744089860, 16 bytes long.
Data: <  D > A0 A2 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000217440899A0, 16 bytes long.
Data: <x D > 78 A2 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000217440892C0, 16 bytes long.
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{258} normal block at 0x0000021744089E00, 16 bytes long.
Data: < x D > 00 78 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021744087800, 40 bytes long.
Data: < ž D @¼ÙE > 00 9E 08 44 17 02 00 00 40 BC D9 45 17 02 00 00
{256} normal block at 0x0000021744089D60, 16 bytes long.
Data: <0 D > 30 A2 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002174408A120, 16 bytes long.
Data: < D > 08 A2 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000021744084F30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000021744089CC0, 16 bytes long.
Data: <à D > E0 A1 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002174408A1E0, 992 bytes long.
Data: <Àœ D 0O D > C0 9C 08 44 17 02 00 00 30 4F 08 44 17 02 00 00
{88} normal block at 0x0000021744085170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000002174407E800, 16 bytes long.
Data: <`| D > 60 7C 08 44 17 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000021744087C60, 40 bytes long.
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{65} normal block at 0x000002174407DCC0, 16 bytes long.
Data: < ê¤tö > 80 EA A4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002174407E990, 16 bytes long.
Data: <@é¤tö > 40 E9 A4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002174407EAD0, 16 bytes long.
Data: <øW tö > F8 57 A1 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002174407E120, 16 bytes long.
Data: <ØW tö > D8 57 A1 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002174407DF40, 16 bytes long.
Data: <P tö > 50 04 A1 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002174407DE00, 16 bytes long.
Data: <0 tö > 30 04 A1 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002174407DD60, 16 bytes long.
Data: <à tö > E0 02 A1 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002174407DBD0, 16 bytes long.
Data: < tö > 10 04 A1 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002174407DEF0, 16 bytes long.
Data: <p tö > 70 04 A1 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002174407E940, 16 bytes long.
Data: < ÀŸtö > 18 C0 9F 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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