Task 38634725
| Name | cdk8_A26_A32_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND8823_4 |
| Workunit | 31577394 |
| Created | 28 Apr 2026, 10:19:56 UTC |
| Sent | 28 Apr 2026, 10:19:57 UTC |
| Report deadline | 3 May 2026, 10:19:57 UTC |
| Received | 28 Apr 2026, 13:28:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 505468 |
| Run time | 17 min 51 sec |
| CPU time | 17 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,612.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.59 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:09:27 (67440): wrapper (7.9.26016): starting
15:09:27 (67440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
15:09:29 (67440): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:09:29 (67440): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
15:26:23 (67440): C:/Windows/system32/cmd.exe exited; CPU time 1061.187500
15:26:23 (67440): app exit status: 0x16
15:26:23 (67440): 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: 18768259 bytes.
Dumping objects ->
{3835260} normal block at 0x0000024B8CE96E20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835249} normal block at 0x0000024B8CE96720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x0000024B8CE96F70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835227} normal block at 0x0000024B8CE96480, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x0000024B8CE961E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835185} normal block at 0x0000024B8E8FBEF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x0000024B8E9E4A50, 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) : {3835171} normal block at 0x0000024B8CE66E00, 8 bytes long.
Data: < ÞŒK > 00 00 DE 8C 4B 02 00 00
{3834557} normal block at 0x0000024B8E9E4B20, 141 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 0x0000024B8CE674E0, 8 bytes long.
Data: <ðr ŽK > F0 72 88 8E 4B 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024B8CE717C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024B8CE561B0, 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 0x0000024B8CE72EE0, 16 bytes long.
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{293} normal block at 0x0000024B8CE72B70, 16 bytes long.
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{292} normal block at 0x0000024B8CE6BC20, 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 0x0000024B8CE72C10, 16 bytes long.
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{290} normal block at 0x0000024B8CE72E90, 16 bytes long.
Data: <À>çŒK > C0 3E E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024B8CE732A0, 16 bytes long.
Data: < >çŒK > 98 3E E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024B8CE72AD0, 16 bytes long.
Data: <p>çŒK > 70 3E E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024B8CE6DB70, 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 0x0000024B8CE73750, 16 bytes long.
Data: <HaåŒK > 48 61 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024B8CE6BB60, 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 0x0000024B8CE72C60, 16 bytes long.
Data: < aåŒK > 20 61 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024B8CE73200, 16 bytes long.
Data: <ø`åŒK > F8 60 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024B8CE73570, 16 bytes long.
Data: <Ð`åŒK > D0 60 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024B8CE729E0, 16 bytes long.
Data: <¨`åŒK > A8 60 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024B8CE731B0, 16 bytes long.
Data: < `åŒK > 80 60 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024B8CE72CB0, 16 bytes long.
Data: <X`åŒK > 58 60 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024B8CE6C040, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x0000024B8CE730C0, 16 bytes long.
Data: <0`åŒK > 30 60 E5 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024B8CE56030, 320 bytes long.
Data: <À0çŒK @ÀæŒK > C0 30 E7 8C 4B 02 00 00 40 C0 E6 8C 4B 02 00 00
{274} normal block at 0x0000024B8CE73070, 16 bytes long.
Data: <P>çŒK > 50 3E E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024B8CE735C0, 16 bytes long.
Data: <(>çŒK > 28 3E E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024B8CE6B920, 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 0x0000024B8CE72990, 16 bytes long.
Data: < >çŒK > 00 3E E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024B8CE6BDA0, 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 0x0000024B8CE72BC0, 16 bytes long.
Data: <H=çŒK > 48 3D E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024B8CE73110, 16 bytes long.
Data: < =çŒK > 20 3D E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024B8CE73390, 16 bytes long.
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{266} normal block at 0x0000024B8CE728A0, 16 bytes long.
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{265} normal block at 0x0000024B8CE72E40, 16 bytes long.
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{264} normal block at 0x0000024B8CE72850, 16 bytes long.
Data: < <çŒK > 80 3C E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024B8CE728F0, 16 bytes long.
Data: < ×æŒK > 80 D7 E6 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024B8CE6D780, 40 bytes long.
Data: <ð(çŒK ð¾ ŽK > F0 28 E7 8C 4B 02 00 00 F0 BE 8F 8E 4B 02 00 00
{260} normal block at 0x0000024B8CE72D50, 16 bytes long.
Data: <`<çŒK > 60 3C E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024B8CE732F0, 16 bytes long.
Data: <8<çŒK > 38 3C E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024B8CE6BAA0, 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 0x0000024B8CE734D0, 16 bytes long.
Data: < <çŒK > 10 3C E7 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024B8CE73C10, 992 bytes long.
Data: <Ð4çŒK  ºæŒK > D0 34 E7 8C 4B 02 00 00 A0 BA E6 8C 4B 02 00 00
{92} normal block at 0x0000024B8CE6BA40, 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 0x0000024B8CE67350, 16 bytes long.
Data: < ÖæŒK > A0 D6 E6 8C 4B 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000024B8CE6D6A0, 40 bytes long.
Data: <PsæŒK @ºæŒK > 50 73 E6 8C 4B 02 00 00 40 BA E6 8C 4B 02 00 00
{69} normal block at 0x0000024B8CE66DB0, 16 bytes long.
Data: < êä8÷ > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024B8CE66B80, 16 bytes long.
Data: <@éä8÷ > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024B8CE67490, 16 bytes long.
Data: <øWá8÷ > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024B8CE66F90, 16 bytes long.
Data: <ØWá8÷ > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024B8CE66D60, 16 bytes long.
Data: <P á8÷ > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024B8CE67620, 16 bytes long.
Data: <0 á8÷ > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024B8CE67300, 16 bytes long.
Data: <à á8÷ > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024B8CE672B0, 16 bytes long.
Data: < á8÷ > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024B8CE67260, 16 bytes long.
Data: <p á8÷ > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024B8CE673A0, 16 bytes long.
Data: < Àß8÷ > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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