Task 38614923
| Name | CDK2_A07_A13_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND1965_0 |
| Workunit | 31567253 |
| Created | 17 Apr 2026, 14:05:41 UTC |
| Sent | 17 Apr 2026, 14:05:44 UTC |
| Report deadline | 22 Apr 2026, 14:05:44 UTC |
| Received | 17 Apr 2026, 22:25:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 505468 |
| Run time | 1 hours 18 min 19 sec |
| CPU time | 1 hours 18 min 19 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 | 737.20 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 3.10 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>
23:08:02 (19792): wrapper (7.9.26016): starting
23:08:02 (19792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
23:08:03 (19792): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:08:03 (19792): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
00:23:40 (19792): C:/Windows/system32/cmd.exe exited; CPU time 4699.562500
00:23:40 (19792): app exit status: 0x16
00:23:40 (19792): 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: 92611909 bytes.
Dumping objects ->
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{3835243} normal block at 0x0000029C77150DD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x0000029C77150F90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835221} normal block at 0x0000029C77151230, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x0000029C7711DD30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835179} normal block at 0x0000029C78CDCF50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835168} normal block at 0x0000029C78CB4A10, 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) : {3835165} normal block at 0x0000029C77117300, 8 bytes long.
Data: < wœ > 00 00 0C 77 9C 02 00 00
{3834551} normal block at 0x0000029C78CB4940, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x0000029C77117620, 8 bytes long.
Data: <°jÆxœ > B0 6A C6 78 9C 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000029C771219E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029C771060C0, 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: < @ wœ > 18 40 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029C771231F0, 16 bytes long.
Data: <ð? wœ > F0 3F 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029C7711C580, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000029C77123150, 16 bytes long.
Data: <È? wœ > C8 3F 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
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Data: < ? wœ > A0 3F 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029C77123790, 16 bytes long.
Data: <x? wœ > 78 3F 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029C77122E30, 16 bytes long.
Data: <P? wœ > 50 3F 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029C7711DBE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000029C77123060, 16 bytes long.
Data: <X` wœ > 58 60 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029C7711C640, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000029C771237E0, 16 bytes long.
Data: <0` wœ > 30 60 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029C77123740, 16 bytes long.
Data: < ` wœ > 08 60 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029C771236F0, 16 bytes long.
Data: <à_ wœ > E0 5F 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029C771230B0, 16 bytes long.
Data: <¸_ wœ > B8 5F 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029C77122D40, 16 bytes long.
Data: < _ wœ > 90 5F 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029C77122930, 16 bytes long.
Data: <h_ wœ > 68 5F 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029C7711B8C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000029C771233D0, 16 bytes long.
Data: <@_ wœ > 40 5F 10 77 9C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029C77105F40, 320 bytes long.
Data: <Ð3 wœ À¸ wœ > D0 33 12 77 9C 02 00 00 C0 B8 11 77 9C 02 00 00
{271} normal block at 0x0000029C771232E0, 16 bytes long.
Data: <0? wœ > 30 3F 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029C77122A20, 16 bytes long.
Data: < ? wœ > 08 3F 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029C7711C400, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000029C77122CF0, 16 bytes long.
Data: <à> wœ > E0 3E 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029C7711B860, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000029C77122CA0, 16 bytes long.
Data: <(> wœ > 28 3E 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029C77122F70, 16 bytes long.
Data: < > wœ > 00 3E 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029C77122C00, 16 bytes long.
Data: <Ø= wœ > D8 3D 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029C77122B60, 16 bytes long.
Data: <°= wœ > B0 3D 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029C771229D0, 16 bytes long.
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{261} normal block at 0x0000029C77122F20, 16 bytes long.
Data: <`= wœ > 60 3D 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029C77123380, 16 bytes long.
Data: < × wœ > 80 D7 11 77 9C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029C7711D780, 40 bytes long.
Data: < 3 wœ PÏÍxœ > 80 33 12 77 9C 02 00 00 50 CF CD 78 9C 02 00 00
{257} normal block at 0x0000029C77123100, 16 bytes long.
Data: <@= wœ > 40 3D 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000029C77122AC0, 16 bytes long.
Data: < = wœ > 18 3D 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000029C7711C2E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000029C77123560, 16 bytes long.
Data: <ð< wœ > F0 3C 12 77 9C 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000029C77123CF0, 992 bytes long.
Data: <`5 wœ à wœ > 60 35 12 77 9C 02 00 00 E0 C2 11 77 9C 02 00 00
{89} normal block at 0x0000029C7711C520, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000029C77116BD0, 16 bytes long.
Data: <PÜ wœ > 50 DC 11 77 9C 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000029C7711DC50, 40 bytes long.
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{66} normal block at 0x0000029C77117030, 16 bytes long.
Data: < ê6¯ö > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029C77116EF0, 16 bytes long.
Data: <@é6¯ö > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029C77116FE0, 16 bytes long.
Data: <øW3¯ö > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029C77116EA0, 16 bytes long.
Data: <ØW3¯ö > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029C771173F0, 16 bytes long.
Data: <P 3¯ö > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029C77116F90, 16 bytes long.
Data: <0 3¯ö > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029C771178F0, 16 bytes long.
Data: <à 3¯ö > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000029C77116C70, 16 bytes long.
Data: < 3¯ö > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029C77117580, 16 bytes long.
Data: <p 3¯ö > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029C771177B0, 16 bytes long.
Data: < À1¯ö > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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