Task 38644783
| Name | shp2_A05_A25_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND7666_5 |
| Workunit | 31590042 |
| Created | 9 May 2026, 14:42:04 UTC |
| Sent | 9 May 2026, 14:42:05 UTC |
| Report deadline | 14 May 2026, 14:42:05 UTC |
| Received | 10 May 2026, 12:37:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 596137 |
| Run time | 2 hours 57 min 53 sec |
| CPU time | 2 hours 54 min 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,672.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 857.36 MB |
| Peak swap size | 4.12 GB |
| Peak disk usage | 4.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:38:47 (579108): wrapper (7.9.26016): starting
11:38:47 (579108): 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
11:38:49 (579108): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:38:49 (579108): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
14:35:14 (579108): C:/Windows/system32/cmd.exe exited; CPU time 10453.015625
14:35:14 (579108): app exit status: 0x16
14:35:14 (579108): 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: 118478473 bytes.
Dumping objects ->
{3835186} normal block at 0x000001EE67205EC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000001EE67206780, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x000001EE67205F30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835153} normal block at 0x000001EE67205C90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x000001EE656FB0C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835111} normal block at 0x000001EE6711B050, 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) : {3835098} normal block at 0x000001EE656F6F50, 8 bytes long.
Data: < deî > 00 00 64 65 EE 01 00 00
{3833953} normal block at 0x000001EE656F68C0, 8 bytes long.
Data: < L gî > A0 4C 20 67 EE 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EE65701050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EE656EA960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001EE657025E0, 16 bytes long.
Data: < 6peî > 88 36 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EE657029A0, 16 bytes long.
Data: <`6peî > 60 36 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EE656FC680, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001EE65702590, 16 bytes long.
Data: <86peî > 38 36 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EE65702400, 16 bytes long.
Data: < 6peî > 10 36 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EE657022C0, 16 bytes long.
Data: <è5peî > E8 35 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EE65702540, 16 bytes long.
Data: <À5peî > C0 35 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EE656FB050, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001EE65702900, 16 bytes long.
Data: < Äoeî > 88 C4 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EE656FCEC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001EE65702D60, 16 bytes long.
Data: <`Äoeî > 60 C4 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EE65702220, 16 bytes long.
Data: <8Äoeî > 38 C4 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EE65702A90, 16 bytes long.
Data: < Äoeî > 10 C4 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EE657020E0, 16 bytes long.
Data: <èÃoeî > E8 C3 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EE657023B0, 16 bytes long.
Data: <ÀÃoeî > C0 C3 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EE65702270, 16 bytes long.
Data: < Ãoeî > 98 C3 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EE656FCFE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001EE657024A0, 16 bytes long.
Data: <pÃoeî > 70 C3 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EE656FC370, 320 bytes long.
Data: < $peî àÏoeî > A0 24 70 65 EE 01 00 00 E0 CF 6F 65 EE 01 00 00
{272} normal block at 0x000001EE65702450, 16 bytes long.
Data: < 5peî > A0 35 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EE65702360, 16 bytes long.
Data: <x5peî > 78 35 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EE656FD160, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001EE65702040, 16 bytes long.
Data: <P5peî > 50 35 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EE656FC980, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001EE65701FF0, 16 bytes long.
Data: < 4peî > 98 34 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EE657028B0, 16 bytes long.
Data: <p4peî > 70 34 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EE65702860, 16 bytes long.
Data: <H4peî > 48 34 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EE65702E00, 16 bytes long.
Data: < 4peî > 20 34 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EE657024F0, 16 bytes long.
Data: <ø3peî > F8 33 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EE65702180, 16 bytes long.
Data: <Ð3peî > D0 33 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EE65702EA0, 16 bytes long.
Data: <p¶oeî > 70 B6 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EE656FB670, 40 bytes long.
Data: < .peî P° gî > A0 2E 70 65 EE 01 00 00 50 B0 11 67 EE 01 00 00
{258} normal block at 0x000001EE65701FA0, 16 bytes long.
Data: <°3peî > B0 33 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EE65702720, 16 bytes long.
Data: < 3peî > 88 33 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EE656FCC20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001EE65702810, 16 bytes long.
Data: <`3peî > 60 33 70 65 EE 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001EE65703360, 992 bytes long.
Data: < (peî Ìoeî > 10 28 70 65 EE 01 00 00 20 CC 6F 65 EE 01 00 00
{90} normal block at 0x000001EE656FCDA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001EE656F6370, 16 bytes long.
Data: <`³oeî > 60 B3 6F 65 EE 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001EE656FB360, 40 bytes long.
Data: <pcoeî  Íoeî > 70 63 6F 65 EE 01 00 00 A0 CD 6F 65 EE 01 00 00
{67} normal block at 0x000001EE656F67D0, 16 bytes long.
Data: < êðÓ÷ > 80 EA F0 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EE656F6780, 16 bytes long.
Data: <@éðÓ÷ > 40 E9 F0 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EE656F6C80, 16 bytes long.
Data: <øWíÓ÷ > F8 57 ED D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EE656F6E10, 16 bytes long.
Data: <ØWíÓ÷ > D8 57 ED D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EE656F6730, 16 bytes long.
Data: <P íÓ÷ > 50 04 ED D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EE656F6CD0, 16 bytes long.
Data: <0 íÓ÷ > 30 04 ED D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EE656F6820, 16 bytes long.
Data: <à íÓ÷ > E0 02 ED D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EE656F65F0, 16 bytes long.
Data: < íÓ÷ > 10 04 ED D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EE656F6F00, 16 bytes long.
Data: <p íÓ÷ > 70 04 ED D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EE656F66E0, 16 bytes long.
Data: < ÀëÓ÷ > 18 C0 EB D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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