Task 38607250

Name	CDK2_A10_A02_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0952_1
Workunit	31560790
Created	14 Apr 2026, 8:59:55 UTC
Sent	14 Apr 2026, 9:00:11 UTC
Report deadline	19 Apr 2026, 9:00:11 UTC
Received	15 Apr 2026, 13:33:21 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	639736
Run time	57 sec
CPU time	51 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	41,021.30 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	671.12 MB
Peak swap size	6.93 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>
15:29:22 (41060): wrapper (7.9.26016): starting
15:29:22 (41060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
15:29:23 (41060): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:29:23 (41060): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835453} normal block at 0x000002223A05A3C0, 8 bytes long.
 Data: <   ;"   > 00 00 AC 3B 22 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000002223A04D9D0, 1080 bytes long.
 Data: <                > EC 9B 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002223A051000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:30:55 (4560): wrapper (7.9.26016): starting
15:30:55 (4560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\2\tmp existe d&#130;j&#133;.
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
15:31:51 (4560): C:/Windows/system32/cmd.exe exited; CPU time 51.406250
15:31:51 (4560): app exit status: 0x16
15:31:51 (4560): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 1212026 bytes.
Dumping objects ->
{1882} normal block at 0x000002C456A44E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1871} normal block at 0x000002C456A44F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1860} normal block at 0x000002C456A44D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1849} normal block at 0x000002C456A44F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1838} normal block at 0x000002C456A44CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1807} normal block at 0x000002C456A30A70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1794} normal block at 0x000002C456A45BF0, 8 bytes long.
 Data: <   V    > 00 00 F3 56 C4 02 00 00 
{310} normal block at 0x000002C456A45A60, 8 bytes long.
 Data: <pk V    > 70 6B A4 56 C4 02 00 00 
{301} normal block at 0x000002C456A31EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002C456A463C0, 16 bytes long.
 Data: <xj V            > 78 6A A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C456A45E20, 16 bytes long.
 Data: <Pj V            > 50 6A A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C456A3FAD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002C456A46370, 16 bytes long.
 Data: <(j V            > 28 6A A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C456A45D30, 16 bytes long.
 Data: < j V            > 00 6A A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C456A45B00, 16 bytes long.
 Data: < i V            > D8 69 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C456A45D80, 16 bytes long.
 Data: < i V            > B0 69 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C456A44BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002C456A45AB0, 16 bytes long.
 Data: <   V            > 08 0A A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C456A40310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002C456A46320, 16 bytes long.
 Data: <   V            > E0 09 A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C456A45BA0, 16 bytes long.
 Data: <   V            > B8 09 A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C456A462D0, 16 bytes long.
 Data: <   V            > 90 09 A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C456A45EC0, 16 bytes long.
 Data: <h  V            > 68 09 A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C456A46280, 16 bytes long.
 Data: <@  V            > 40 09 A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C456A45E70, 16 bytes long.
 Data: <   V            > 18 09 A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C456A40130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002C456A46050, 16 bytes long.
 Data: <   V            > F0 08 A3 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C456A308F0, 320 bytes long.
 Data: <P` V    0  V    > 50 60 A4 56 C4 02 00 00 30 01 A4 56 C4 02 00 00 
{280} normal block at 0x000002C456A45B50, 16 bytes long.
 Data: < i V            > 90 69 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C456A46230, 16 bytes long.
 Data: <hi V            > 68 69 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C456A3F770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002C456A460A0, 16 bytes long.
 Data: <@i V            > 40 69 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C456A3F710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002C456A45920, 16 bytes long.
 Data: < h V            > 88 68 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C456A465F0, 16 bytes long.
 Data: <`h V            > 60 68 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C456A461E0, 16 bytes long.
 Data: <8h V            > 38 68 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C456A45CE0, 16 bytes long.
 Data: < h V            > 10 68 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C456A45790, 16 bytes long.
 Data: < g V            > E8 67 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C456A46000, 16 bytes long.
 Data: < g V            > C0 67 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C456A46190, 16 bytes long.
 Data: < N V            > 20 4E A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C456A44E20, 40 bytes long.
 Data: < a V    p  V    > 90 61 A4 56 C4 02 00 00 70 0A A3 56 C4 02 00 00 
{266} normal block at 0x000002C456A46140, 16 bytes long.
 Data: < g V            > A0 67 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C456A466E0, 16 bytes long.
 Data: <xg V            > 78 67 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C456A402B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002C456A46460, 16 bytes long.
 Data: <Pg V            > 50 67 A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C456A46750, 992 bytes long.
 Data: <`d V       V    > 60 64 A4 56 C4 02 00 00 B0 02 A4 56 C4 02 00 00 
{98} normal block at 0x000002C456A40550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002C456A3AE00, 16 bytes long.
 Data: < M V            > B0 4D A4 56 C4 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002C456A44DB0, 40 bytes long.
 Data: <   V    P  V    > 00 AE A3 56 C4 02 00 00 50 05 A4 56 C4 02 00 00 
{75} normal block at 0x000002C456A3B210, 16 bytes long.
 Data: <                > 80 EA 1C FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002C456A3B350, 16 bytes long.
 Data: <@               > 40 E9 1C FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C456A3B530, 16 bytes long.
 Data: < W              > F8 57 19 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C456A3B080, 16 bytes long.
 Data: < W              > D8 57 19 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C456A3AB80, 16 bytes long.
 Data: <P               > 50 04 19 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C456A3AF40, 16 bytes long.
 Data: <0               > 30 04 19 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C456A3B1C0, 16 bytes long.
 Data: <                > E0 02 19 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C456A3A860, 16 bytes long.
 Data: <                > 10 04 19 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C456A3AEF0, 16 bytes long.
 Data: <p               > 70 04 19 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C456A3AEA0, 16 bytes long.
 Data: <                > 18 C0 17 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>