Task 38627331
| Name | cdk8_A20_A26_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND3961_0 |
| Workunit | 31577326 |
| Created | 24 Apr 2026, 11:44:55 UTC |
| Sent | 24 Apr 2026, 11:59:46 UTC |
| Report deadline | 29 Apr 2026, 11:59:46 UTC |
| Received | 24 Apr 2026, 13:01:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 552686 |
| Run time | 19 min 4 sec |
| CPU time | 19 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,159.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.85 MB |
| Peak swap size | 3.10 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:39:03 (37536): wrapper (7.9.26016): starting
22:39:03 (37536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A26_0.pdb
QB_A20_A26_0.xml
QB_A20_A26.inpcrd
QB_A20_A26_input.yaml
QB_A20_A26.pdb
QB_A20_A26.prmtop
QB_A20_A26_sys.xml
run.bat
run.sh
22:39:07 (37536): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:39:07 (37536): 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 'E:\boincdata\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 'E:\boincdata\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 "E:\boincdata\slots\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\boincdata\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\boincdata\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\boincdata\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\boincdata\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boincdata\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boincdata\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boincdata\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boincdata\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
22:59:44 (37536): C:/Windows/system32/cmd.exe exited; CPU time 1144.125000
22:59:44 (37536): app exit status: 0x16
22:59:44 (37536): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 27657867 bytes.
Dumping objects ->
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{3835245} normal block at 0x000001ED5A1F9240, 32 bytes long.
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{3835234} normal block at 0x000001ED5A1F8D00, 32 bytes long.
Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61
{3835223} normal block at 0x000001ED5A1F8BE0, 32 bytes long.
Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74
{3835212} normal block at 0x000001ED5A1F8E20, 32 bytes long.
Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64
{3835181} normal block at 0x000001ED57946240, 48 bytes long.
Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000001ED57936760, 8 bytes long.
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Data: < j#Zí > 20 6A 23 5A ED 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001ED57932070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x000001ED57946320, 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 0x000001ED57947680, 16 bytes long.
Data: <Ø"”Wí > D8 22 94 57 ED 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ED57940B30, 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 0x000001ED579473B0, 16 bytes long.
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{283} normal block at 0x000001ED579470E0, 16 bytes long.
Data: < "”Wí > 88 22 94 57 ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ED57946FF0, 16 bytes long.
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{281} normal block at 0x000001ED57946C80, 16 bytes long.
Data: <8"”Wí > 38 22 94 57 ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ED57947400, 16 bytes long.
Data: < "”Wí > 10 22 94 57 ED 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ED57946F00, 16 bytes long.
Data: <è!”Wí > E8 21 94 57 ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ED57940A70, 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 0x000001ED57946E10, 16 bytes long.
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{272} normal block at 0x000001ED579471D0, 16 bytes long.
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{267} normal block at 0x000001ED57946960, 16 bytes long.
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{259} normal block at 0x000001ED579407D0, 32 bytes long.
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{93} normal block at 0x000001ED57940A10, 32 bytes long.
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{92} normal block at 0x000001ED57936C10, 16 bytes long.
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{70} normal block at 0x000001ED57936B70, 16 bytes long.
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{66} normal block at 0x000001ED57937430, 16 bytes long.
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{62} normal block at 0x000001ED57936F80, 16 bytes long.
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{61} normal block at 0x000001ED57936710, 16 bytes long.
Data: < ÀG¢ö > 18 C0 47 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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