Task 38628293
| Name | cdk8_A07_A15_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6475_6 |
| Workunit | 31577234 |
| Created | 24 Apr 2026, 17:31:14 UTC |
| Sent | 24 Apr 2026, 17:31:22 UTC |
| Report deadline | 29 Apr 2026, 17:31:22 UTC |
| Received | 25 Apr 2026, 7:42:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 505468 |
| Run time | 4 min 49 sec |
| CPU time | 3 min 46 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 | 763.43 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 4.15 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>
09:37:03 (51180): wrapper (7.9.26016): starting
09:37:03 (51180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
09:37:06 (51180): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:37:06 (51180): 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
09:40:57 (51180): C:/Windows/system32/cmd.exe exited; CPU time 226.453125
09:40:57 (51180): app exit status: 0x16
09:40:57 (51180): 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: 4459241 bytes.
Dumping objects ->
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{3835249} normal block at 0x0000022D30956630, 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 0x0000022D30956B00, 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 0x0000022D30956240, 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 0x0000022D309565C0, 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 0x0000022D3240C670, 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 0x0000022D324F4230, 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 0x0000022D30926B70, 8 bytes long.
Data: < Ž0- > 00 00 8E 30 2D 02 00 00
{3834557} normal block at 0x0000022D324F4640, 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 0x0000022D309272F0, 8 bytes long.
Data: <ðWO2- > F0 57 4F 32 2D 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022D309317B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022D309161B0, 80 bytes long.
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Data: < ?“0- > 00 3F 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x0000022D30932BB0, 16 bytes long.
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{287} normal block at 0x0000022D3092DAF0, 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 0x0000022D309329D0, 16 bytes long.
Data: <Ha‘0- > 48 61 91 30 2D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022D3092BBB0, 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 0x0000022D30933060, 16 bytes long.
Data: < a‘0- > 20 61 91 30 2D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022D30932840, 16 bytes long.
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{281} normal block at 0x0000022D30932980, 16 bytes long.
Data: <Ð`‘0- > D0 60 91 30 2D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022D30933790, 16 bytes long.
Data: <¨`‘0- > A8 60 91 30 2D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022D30933740, 16 bytes long.
Data: < `‘0- > 80 60 91 30 2D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022D30932FC0, 16 bytes long.
Data: <X`‘0- > 58 60 91 30 2D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022D3092B6D0, 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 0x0000022D309336F0, 16 bytes long.
Data: <0`‘0- > 30 60 91 30 2D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022D30916030, 320 bytes long.
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Data: <@>“0- > 40 3E 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
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Data: < >“0- > 18 3E 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022D3092C450, 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 0x0000022D30932E30, 16 bytes long.
Data: <ð=“0- > F0 3D 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022D3092BAF0, 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 0x0000022D309336A0, 16 bytes long.
Data: <8=“0- > 38 3D 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022D309334C0, 16 bytes long.
Data: < =“0- > 10 3D 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022D30933470, 16 bytes long.
Data: <è<“0- > E8 3C 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022D30933600, 16 bytes long.
Data: <À<“0- > C0 3C 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022D30932ED0, 16 bytes long.
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{264} normal block at 0x0000022D30933650, 16 bytes long.
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{262} normal block at 0x0000022D30933420, 16 bytes long.
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{261} normal block at 0x0000022D3092D620, 40 bytes long.
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{260} normal block at 0x0000022D30933380, 16 bytes long.
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{259} normal block at 0x0000022D30932930, 16 bytes long.
Data: <(<“0- > 28 3C 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022D3092B9D0, 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 0x0000022D30932A70, 16 bytes long.
Data: < <“0- > 00 3C 93 30 2D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022D30933C00, 992 bytes long.
Data: <p*“0- й’0- > 70 2A 93 30 2D 02 00 00 D0 B9 92 30 2D 02 00 00
{92} normal block at 0x0000022D3092C210, 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 0x0000022D30926DF0, 16 bytes long.
Data: <@Ü’0- > 40 DC 92 30 2D 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000022D3092DC40, 40 bytes long.
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{69} normal block at 0x0000022D30927520, 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 0x0000022D309272A0, 16 bytes long.
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{67} normal block at 0x0000022D30926BC0, 16 bytes long.
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{66} normal block at 0x0000022D309274D0, 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 0x0000022D30926AD0, 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 0x0000022D309268F0, 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 0x0000022D30926A80, 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 0x0000022D309273E0, 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 0x0000022D30927610, 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 0x0000022D30926A30, 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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