Task 38635565
| Name | cdk8_A26_A32_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND8823_6 |
| Workunit | 31577394 |
| Created | 28 Apr 2026, 14:13:17 UTC |
| Sent | 28 Apr 2026, 14:13:27 UTC |
| Report deadline | 3 May 2026, 14:13:27 UTC |
| Received | 29 Apr 2026, 5:54:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651975 |
| Run time | 19 min 57 sec |
| CPU time | 17 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,685.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 859.07 MB |
| Peak swap size | 13.27 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:34:10 (15716): wrapper (7.9.26016): starting
07:34:10 (15716): 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
07:34:12 (15716): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:34:12 (15716): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\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
07:53:18 (15716): C:/Windows/system32/cmd.exe exited; CPU time 1052.046875
07:53:18 (15716): app exit status: 0x16
07:53:18 (15716): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 32868053 bytes.
Dumping objects ->
{3835542} normal block at 0x000002BAD0F94AD0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835531} normal block at 0x000002BAD2E719F0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835520} normal block at 0x000002BAD2E71870, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835509} normal block at 0x000002BAD2E71990, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835498} normal block at 0x000002BAD2E70FD0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835467} normal block at 0x000002BAD0F94830, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835456} normal block at 0x000002BAD0FEA760, 140 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) : {3835452} normal block at 0x000002BAD0F8D490, 8 bytes long.
Data: < HѺ > 00 00 48 D1 BA 02 00 00
{3834677} normal block at 0x000002BAD0FEB050, 140 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 0x000002BAD0F8CFE0, 8 bytes long.
Data: < 4èÒº > 80 34 E8 D2 BA 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002BAD0F81100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BAD0F82010, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <heùк > 68 65 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BAD0F96180, 16 bytes long.
Data: <@eùк > 40 65 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002BAD0F90A30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000002BAD0F95C30, 16 bytes long.
Data: < eùк > 18 65 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BAD0F95B90, 16 bytes long.
Data: <ðdùк > F0 64 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002BAD0F96130, 16 bytes long.
Data: <Èdùк > C8 64 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002BAD0F95A00, 16 bytes long.
Data: < dùк > A0 64 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BAD0F946E0, 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 0x000002BAD0F95910, 16 bytes long.
Data: <¨ì÷к > A8 EC F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BAD0F90EB0, 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 0x000002BAD0F95780, 16 bytes long.
Data: < ì÷к > 80 EC F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BAD0F95BE0, 16 bytes long.
Data: <Xì÷к > 58 EC F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002BAD0F96090, 16 bytes long.
Data: <0ì÷к > 30 EC F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BAD0F96040, 16 bytes long.
Data: < ì÷к > 08 EC F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002BAD0F95FF0, 16 bytes long.
Data: <àë÷к > E0 EB F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BAD0F95960, 16 bytes long.
Data: <¸ë÷к > B8 EB F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BAD0F91510, 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 0x000002BAD0F95820, 16 bytes long.
Data: < ë÷к > 90 EB F7 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BAD0F7EB90, 320 bytes long.
Data: < Xùк ùк > 20 58 F9 D0 BA 02 00 00 10 15 F9 D0 BA 02 00 00
{270} normal block at 0x000002BAD0F95AF0, 16 bytes long.
Data: < dùк > 80 64 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BAD0F960E0, 16 bytes long.
Data: <Xdùк > 58 64 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BAD0F91270, 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 0x000002BAD0F959B0, 16 bytes long.
Data: <0dùк > 30 64 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BAD0F91210, 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 0x000002BAD0F95EB0, 16 bytes long.
Data: <xcùк > 78 63 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002BAD0F956E0, 16 bytes long.
Data: <Pcùк > 50 63 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BAD0F95DC0, 16 bytes long.
Data: <(cùк > 28 63 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BAD0F958C0, 16 bytes long.
Data: < cùк > 00 63 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002BAD0F95AA0, 16 bytes long.
Data: <Øbùк > D8 62 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BAD0F95690, 16 bytes long.
Data: <°bùк > B0 62 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002BAD0F955A0, 16 bytes long.
Data: <ðIùк > F0 49 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002BAD0F949F0, 40 bytes long.
Data: < Uùк 0Hùк > A0 55 F9 D0 BA 02 00 00 30 48 F9 D0 BA 02 00 00
{256} normal block at 0x000002BAD0F95410, 16 bytes long.
Data: < bùк > 90 62 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002BAD0F954B0, 16 bytes long.
Data: <hbùк > 68 62 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002BAD0F90E50, 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 0x000002BAD0F95F50, 16 bytes long.
Data: <@bùк > 40 62 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002BAD0F96240, 992 bytes long.
Data: <P_ùк P ùк > 50 5F F9 D0 BA 02 00 00 50 0E F9 D0 BA 02 00 00
{88} normal block at 0x000002BAD0F90B50, 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 0x000002BAD0F8D0D0, 16 bytes long.
Data: <p ùк > 70 05 F9 D0 BA 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002BAD0F90570, 40 bytes long.
Data: <ÐÐøк P ùк > D0 D0 F8 D0 BA 02 00 00 50 0B F9 D0 BA 02 00 00
{65} normal block at 0x000002BAD0F8D210, 16 bytes long.
Data: < ê#Å÷ > 80 EA 23 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BAD0F8D2B0, 16 bytes long.
Data: <@é#Å÷ > 40 E9 23 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BAD0F8D350, 16 bytes long.
Data: <øW Å÷ > F8 57 20 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BAD0F8D9E0, 16 bytes long.
Data: <ØW Å÷ > D8 57 20 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BAD0F8D260, 16 bytes long.
Data: <P Å÷ > 50 04 20 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002BAD0F8CF40, 16 bytes long.
Data: <0 Å÷ > 30 04 20 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002BAD0F8D8A0, 16 bytes long.
Data: <à Å÷ > E0 02 20 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002BAD0F8D800, 16 bytes long.
Data: < Å÷ > 10 04 20 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002BAD0F8D6C0, 16 bytes long.
Data: <p Å÷ > 70 04 20 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002BAD0F8DA30, 16 bytes long.
Data: < À Å÷ > 18 C0 1E C5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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