Task 38627411
| Name | cdk8_A26_A32_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7913_0 |
| Workunit | 31577396 |
| Created | 24 Apr 2026, 11:51:31 UTC |
| Sent | 24 Apr 2026, 12:05:16 UTC |
| Report deadline | 29 Apr 2026, 12:05:16 UTC |
| Received | 25 Apr 2026, 0:48:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609926 |
| Run time | 21 min 6 sec |
| CPU time | 18 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 50,496.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 905.36 MB |
| Peak swap size | 7.24 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke kj�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:27:45 (31380): wrapper (7.9.26016): starting
02:27:45 (31380): 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
02:27:52 (31380): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:27:52 (31380): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
02:46:30 (31380): C:/Windows/system32/cmd.exe exited; CPU time 1131.890625
02:46:30 (31380): app exit status: 0x16
02:46:30 (31380): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 25621649 bytes.
Dumping objects ->
{3835276} normal block at 0x000002977F756BE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000002977ED45000, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000002977ED44E40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835243} normal block at 0x000002977ED45310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000002977ED44DD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835201} normal block at 0x000002977F6C73E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x000002977ED309F0, 255 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) : {3835187} normal block at 0x000002977ED3DEA0, 8 bytes long.
Data: < — > 00 00 1B 7F 97 02 00 00
{3834581} normal block at 0x000002977ED317B0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x000002977ED3DC20, 8 bytes long.
Data: < ØÒ~— > 90 D8 D2 7E 97 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002977ED31170, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002977ED32660, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000002977ED46530, 16 bytes long.
Data: <èkÔ~— > E8 6B D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002977ED462B0, 16 bytes long.
Data: <ÀkÔ~— > C0 6B D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002977ED3F670, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000002977ED46260, 16 bytes long.
Data: < kÔ~— > 98 6B D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002977ED46210, 16 bytes long.
Data: <pkÔ~— > 70 6B D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002977ED463F0, 16 bytes long.
Data: <HkÔ~— > 48 6B D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002977ED461C0, 16 bytes long.
Data: < kÔ~— > 20 6B D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002977ED44F20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000002977ED46170, 16 bytes long.
Data: < ÿÒ~— > 98 FF D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002977ED3F730, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000002977ED45D10, 16 bytes long.
Data: <pÿÒ~— > 70 FF D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002977ED46440, 16 bytes long.
Data: <HÿÒ~— > 48 FF D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002977ED45CC0, 16 bytes long.
Data: < ÿÒ~— > 20 FF D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002977ED45900, 16 bytes long.
Data: <øþÒ~— > F8 FE D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002977ED45C70, 16 bytes long.
Data: <ÐþÒ~— > D0 FE D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002977ED45AE0, 16 bytes long.
Data: <¨þÒ~— > A8 FE D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002977ED402D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000002977ED46350, 16 bytes long.
Data: < þÒ~— > 80 FE D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002977ED2FE80, 320 bytes long.
Data: <PcÔ~— Ð Ô~— > 50 63 D4 7E 97 02 00 00 D0 02 D4 7E 97 02 00 00
{281} normal block at 0x000002977ED46120, 16 bytes long.
Data: < kÔ~— > 00 6B D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002977ED46760, 16 bytes long.
Data: <ØjÔ~— > D8 6A D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002977ED40150, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000002977ED45BD0, 16 bytes long.
Data: <°jÔ~— > B0 6A D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002977ED3FA90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000002977ED45A90, 16 bytes long.
Data: <øiÔ~— > F8 69 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002977ED46300, 16 bytes long.
Data: <ÐiÔ~— > D0 69 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002977ED45D60, 16 bytes long.
Data: <¨iÔ~— > A8 69 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002977ED464E0, 16 bytes long.
Data: < iÔ~— > 80 69 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002977ED45C20, 16 bytes long.
Data: <XiÔ~— > 58 69 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002977ED46080, 16 bytes long.
Data: <0iÔ~— > 30 69 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002977ED46490, 16 bytes long.
Data: <ðSÔ~— > F0 53 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002977ED453F0, 40 bytes long.
Data: < dÔ~— àsl — > 90 64 D4 7E 97 02 00 00 E0 73 6C 7F 97 02 00 00
{267} normal block at 0x000002977ED46030, 16 bytes long.
Data: < iÔ~— > 10 69 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002977ED46800, 16 bytes long.
Data: <èhÔ~— > E8 68 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002977ED3FA30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000002977ED459F0, 16 bytes long.
Data: <ÀhÔ~— > C0 68 D4 7E 97 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002977ED468C0, 992 bytes long.
Data: <ðYÔ~— 0úÓ~— > F0 59 D4 7E 97 02 00 00 30 FA D3 7E 97 02 00 00
{99} normal block at 0x000002977ED3F910, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000002977ED3D770, 16 bytes long.
Data: <ðÓÒ~— > F0 D3 D2 7E 97 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000002977ED2D3F0, 40 bytes long.
Data: <p×Ó~— ùÓ~— > 70 D7 D3 7E 97 02 00 00 10 F9 D3 7E 97 02 00 00
{76} normal block at 0x000002977ED3DA90, 16 bytes long.
Data: < ê‹L÷ > 80 EA 8B 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002977ED3D590, 16 bytes long.
Data: <@é‹L÷ > 40 E9 8B 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002977ED3D630, 16 bytes long.
Data: <øW L÷ > F8 57 88 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002977ED3D720, 16 bytes long.
Data: <ØW L÷ > D8 57 88 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002977ED3DE00, 16 bytes long.
Data: <P L÷ > 50 04 88 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002977ED3DE50, 16 bytes long.
Data: <0 L÷ > 30 04 88 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002977ED3D8B0, 16 bytes long.
Data: <à L÷ > E0 02 88 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002977ED3E080, 16 bytes long.
Data: < L÷ > 10 04 88 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002977ED3D6D0, 16 bytes long.
Data: <p L÷ > 70 04 88 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002977ED3DDB0, 16 bytes long.
Data: < À†L÷ > 18 C0 86 4C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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