Task 38643312

Name shp2_A12_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5050_2
Workunit 31589653
Created 7 May 2026, 12:13:40 UTC
Sent 7 May 2026, 12:13:43 UTC
Report deadline 12 May 2026, 12:13:43 UTC
Received 7 May 2026, 18:59:18 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 477993
Run time 1 hours 25 min 39 sec
CPU time 1 hours 13 min 51 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,883.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 822.52 MB
Peak swap size 5.47 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:17:50 (14384): wrapper (7.9.26016): starting
14:17:51 (14384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
14:17:57 (14384): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:17:57 (14384): 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\14\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\14\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) : {3835139} normal block at 0x00000199945E0380, 8 bytes long.
 Data: <        > 00 00 A8 94 99 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000199963D3420, 1080 bytes long.
 Data: <        P       > A8 19 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000199945D67A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:29:13 (8052): wrapper (7.9.26016): starting
19:29:13 (8052): 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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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
20:57:27 (8052): C:/Windows/system32/cmd.exe exited; CPU time 4431.875000
20:57:27 (8052): app exit status: 0x16
20:57:27 (8052): 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: 83038009 bytes.
Dumping objects ->
{1574} normal block at 0x000001AD0C554D50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001AD0C554CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x000001AD0C5550D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1541} normal block at 0x000001AD0C554F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001AD0C555220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1499} normal block at 0x000001AD0C53CA30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1488} normal block at 0x000001AD0C556430, 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) : {1485} normal block at 0x000001AD0C556D40, 8 bytes long.
 Data: <  O     > 00 00 4F 0C AD 01 00 00 
{887} normal block at 0x000001AD0C53D620, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000001AD0C556C50, 8 bytes long.
 Data: < _U     > B0 5F 55 0C AD 01 00 00 
{296} normal block at 0x000001AD0C548420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001AD0C556C00, 16 bytes long.
 Data: < xU             > F8 78 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AD0C5571A0, 16 bytes long.
 Data: < xU             > D0 78 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AD0C552510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001AD0C556B60, 16 bytes long.
 Data: < xU             > A8 78 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AD0C556B10, 16 bytes long.
 Data: < xU             > 80 78 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AD0C557010, 16 bytes long.
 Data: <XxU             > 58 78 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AD0C556BB0, 16 bytes long.
 Data: <0xU             > 30 78 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD0C554EA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001AD0C556CF0, 16 bytes long.
 Data: <  S             > 18 C9 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AD0C5522D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001AD0C556FC0, 16 bytes long.
 Data: <  S             > F0 C8 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AD0C5570B0, 16 bytes long.
 Data: <  S             > C8 C8 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AD0C556DE0, 16 bytes long.
 Data: <  S             > A0 C8 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AD0C556CA0, 16 bytes long.
 Data: <x S             > 78 C8 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AD0C557060, 16 bytes long.
 Data: <P S             > 50 C8 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AD0C5572E0, 16 bytes long.
 Data: <( S             > 28 C8 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AD0C551DF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001AD0C556890, 16 bytes long.
 Data: <  S             > 00 C8 53 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AD0C53C800, 320 bytes long.
 Data: < hU       U     > 90 68 55 0C AD 01 00 00 F0 1D 55 0C AD 01 00 00 
{275} normal block at 0x000001AD0C557290, 16 bytes long.
 Data: < xU             > 10 78 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AD0C556750, 16 bytes long.
 Data: < wU             > E8 77 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD0C551BB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001AD0C556D90, 16 bytes long.
 Data: < wU             > C0 77 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AD0C552210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001AD0C556980, 16 bytes long.
 Data: < wU             > 08 77 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AD0C557150, 16 bytes long.
 Data: < vU             > E0 76 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD0C557470, 16 bytes long.
 Data: < vU             > B8 76 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AD0C556F70, 16 bytes long.
 Data: < vU             > 90 76 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AD0C556A20, 16 bytes long.
 Data: <hvU             > 68 76 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AD0C557420, 16 bytes long.
 Data: <@vU             > 40 76 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AD0C557240, 16 bytes long.
 Data: < RU             > 90 52 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD0C555290, 40 bytes long.
 Data: <@rU     0 S     > 40 72 55 0C AD 01 00 00 30 CA 53 0C AD 01 00 00 
{261} normal block at 0x000001AD0C556930, 16 bytes long.
 Data: < vU             > 20 76 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AD0C556840, 16 bytes long.
 Data: < uU             > F8 75 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AD0C5524B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001AD0C556AC0, 16 bytes long.
 Data: < uU             > D0 75 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AD0C5575D0, 992 bytes long.
 Data: < jU      $U     > C0 6A 55 0C AD 01 00 00 B0 24 55 0C AD 01 00 00 
{93} normal block at 0x000001AD0C551970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001AD0C551750, 16 bytes long.
 Data: < KU             > 90 4B 55 0C AD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001AD0C554B90, 40 bytes long.
 Data: <P U     p U     > 50 17 55 0C AD 01 00 00 70 19 55 0C AD 01 00 00 
{70} normal block at 0x000001AD0C5512F0, 16 bytes long.
 Data: <  R             > 80 EA 52 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AD0C550F80, 16 bytes long.
 Data: <@ R             > 40 E9 52 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AD0C551110, 16 bytes long.
 Data: < WO             > F8 57 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AD0C550C60, 16 bytes long.
 Data: < WO             > D8 57 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AD0C5516B0, 16 bytes long.
 Data: <P O             > 50 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AD0C5510C0, 16 bytes long.
 Data: <0 O             > 30 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AD0C551480, 16 bytes long.
 Data: <  O             > E0 02 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AD0C550E90, 16 bytes long.
 Data: <  O             > 10 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AD0C5515C0, 16 bytes long.
 Data: <p O             > 70 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AD0C550F30, 16 bytes long.
 Data: <  M             > 18 C0 4D CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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