Task 38627230
| Name | cdk8_A07_A15_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6526_0 |
| Workunit | 31577235 |
| Created | 24 Apr 2026, 11:36:27 UTC |
| Sent | 24 Apr 2026, 11:36:57 UTC |
| Report deadline | 29 Apr 2026, 11:36:57 UTC |
| Received | 24 Apr 2026, 16:39:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652229 |
| Run time | 1 min 8 sec |
| CPU time | 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 59,039.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.76 MB |
| Peak swap size | 9.80 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:36:54 (7716): wrapper (7.9.26016): starting
18:36:54 (7716): 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
18:36:56 (7716): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:36:56 (7716): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
18:37:33 (7716): C:/Windows/system32/cmd.exe exited; CPU time 15.046875
18:37:33 (7716): app exit status: 0x16
18:37:33 (7716): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 502947 bytes.
Dumping objects ->
{3835456} normal block at 0x00000218E7A77550, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835445} normal block at 0x00000218E5E34680, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835434} normal block at 0x00000218E5E34610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835423} normal block at 0x00000218E5E34CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835412} normal block at 0x00000218E5E34C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835381} normal block at 0x00000218E7A8A640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835370} normal block at 0x00000218E7A9DED0, 102 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) : {3835367} normal block at 0x00000218E5E2D1D0, 8 bytes long.
Data: < Ûå > 00 00 DB E5 18 02 00 00
{3834649} normal block at 0x00000218E7A9DF80, 102 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 0x00000218E5E2D090, 8 bytes long.
Data: <pê ç > 70 EA 99 E7 18 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000218E5E1FDC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000218E5E21BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000218E5E360D0, 16 bytes long.
Data: < eãå > 08 65 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000218E5E35900, 16 bytes long.
Data: <àdãå > E0 64 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000218E5E30DB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000218E5E36080, 16 bytes long.
Data: <¸dãå > B8 64 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000218E5E358B0, 16 bytes long.
Data: < dãå > 90 64 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000218E5E35630, 16 bytes long.
Data: <hdãå > 68 64 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000218E5E36030, 16 bytes long.
Data: <@dãå > 40 64 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000218E5E347D0, 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 0x00000218E5E355E0, 16 bytes long.
Data: <8 ãå > 38 06 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000218E5E30870, 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 0x00000218E5E359F0, 16 bytes long.
Data: < ãå > 10 06 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000218E5E35220, 16 bytes long.
Data: <è ãå > E8 05 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000218E5E35F90, 16 bytes long.
Data: <À ãå > C0 05 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000218E5E35590, 16 bytes long.
Data: < ãå > 98 05 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000218E5E35E50, 16 bytes long.
Data: <p ãå > 70 05 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000218E5E354F0, 16 bytes long.
Data: <H ãå > 48 05 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000218E5E30990, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000218E5E353B0, 16 bytes long.
Data: < ãå > 20 05 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000218E5E30520, 320 bytes long.
Data: <°Sãå ãå > B0 53 E3 E5 18 02 00 00 90 09 E3 E5 18 02 00 00
{274} normal block at 0x00000218E5E35EA0, 16 bytes long.
Data: < dãå > 20 64 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000218E5E35360, 16 bytes long.
Data: <øcãå > F8 63 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000218E5E30A50, 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 0x00000218E5E35810, 16 bytes long.
Data: <Ðcãå > D0 63 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000218E5E30B10, 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 0x00000218E5E354A0, 16 bytes long.
Data: < cãå > 18 63 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000218E5E35FE0, 16 bytes long.
Data: <ðbãå > F0 62 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000218E5E357C0, 16 bytes long.
Data: <Èbãå > C8 62 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000218E5E35770, 16 bytes long.
Data: < bãå > A0 62 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000218E5E35540, 16 bytes long.
Data: <xbãå > 78 62 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000218E5E35450, 16 bytes long.
Data: <Pbãå > 50 62 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000218E5E356D0, 16 bytes long.
Data: <`Gãå > 60 47 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000218E5E34760, 40 bytes long.
Data: <ÐVãå @¦¨ç > D0 56 E3 E5 18 02 00 00 40 A6 A8 E7 18 02 00 00
{260} normal block at 0x00000218E5E35680, 16 bytes long.
Data: <0bãå > 30 62 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000218E5E35C20, 16 bytes long.
Data: < bãå > 08 62 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000218E5E30D50, 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 0x00000218E5E35E00, 16 bytes long.
Data: <àaãå > E0 61 E3 E5 18 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000218E5E361E0, 992 bytes long.
Data: < ^ãå P ãå > 00 5E E3 E5 18 02 00 00 50 0D E3 E5 18 02 00 00
{92} normal block at 0x00000218E5E30810, 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 0x00000218E5E2D810, 16 bytes long.
Data: <ðêáå > F0 EA E1 E5 18 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000218E5E1EAF0, 40 bytes long.
Data: < Øâå ãå > 10 D8 E2 E5 18 02 00 00 10 08 E3 E5 18 02 00 00
{69} normal block at 0x00000218E5E2CE60, 16 bytes long.
Data: < êlîö > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000218E5E2D400, 16 bytes long.
Data: <@élîö > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000218E5E2D9A0, 16 bytes long.
Data: <øWiîö > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000218E5E2D7C0, 16 bytes long.
Data: <ØWiîö > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000218E5E2D770, 16 bytes long.
Data: <P iîö > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000218E5E2D6D0, 16 bytes long.
Data: <0 iîö > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000218E5E2DB80, 16 bytes long.
Data: <à iîö > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000218E5E2CEB0, 16 bytes long.
Data: < iîö > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000218E5E2CDC0, 16 bytes long.
Data: <p iîö > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000218E5E2D4F0, 16 bytes long.
Data: < Àgîö > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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