Task 38641463

Name shp2_A21_A07_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND9724_0
Workunit 31588636
Created 2 May 2026, 17:25:11 UTC
Sent 2 May 2026, 17:25:13 UTC
Report deadline 7 May 2026, 17:25:13 UTC
Received 2 May 2026, 20:04:42 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648534
Run time 16 min 51 sec
CPU time 15 min 51 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 829.32 MB
Peak swap size 8.73 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:48:19 (12088): wrapper (7.9.26016): starting
21:48:19 (12088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
21:48:20 (12088): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:48:20 (12088): 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
22:04:24 (12088): C:/Windows/system32/cmd.exe exited; CPU time 951.218750
22:04:24 (12088): app exit status: 0x16
22:04:24 (12088): 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: 14808213 bytes.
Dumping objects ->
{3835242} normal block at 0x000001CB4731C970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001CB4731D070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001CB4731CCF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x000001CB45755750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001CB45755600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000001CB47363900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000001CB4737E420, 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) : {3835153} normal block at 0x000001CB4574DD80, 8 bytes long.
 Data: <  nE&#203;   > 00 00 6E 45 CB 01 00 00 
{3834545} normal block at 0x000001CB4737E840, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001CB4574DFB0, 8 bytes long.
 Data: <`&#218;sE&#203;   > 60 DA 73 45 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CB45740DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CB45741D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001CB45756120, 16 bytes long.
 Data: <HkuE&#203;           > 48 6B 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CB457564E0, 16 bytes long.
 Data: < kuE&#203;           > 20 6B 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CB45750F10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001CB45755FE0, 16 bytes long.
 Data: <&#248;juE&#203;           > F8 6A 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CB45755A40, 16 bytes long.
 Data: <&#208;juE&#203;           > D0 6A 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CB457561C0, 16 bytes long.
 Data: <&#168;juE&#203;           > A8 6A 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CB45755F90, 16 bytes long.
 Data: < juE&#203;           > 80 6A 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CB45755280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001CB457559F0, 16 bytes long.
 Data: <8&#253;sE&#203;           > 38 FD 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CB45751870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001CB45755F40, 16 bytes long.
 Data: < &#253;sE&#203;           > 10 FD 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CB45755950, 16 bytes long.
 Data: <&#232;&#252;sE&#203;           > E8 FC 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CB45756710, 16 bytes long.
 Data: <&#192;&#252;sE&#203;           > C0 FC 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CB45756170, 16 bytes long.
 Data: < &#252;sE&#203;           > 98 FC 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CB45755E50, 16 bytes long.
 Data: <p&#252;sE&#203;           > 70 FC 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CB45756080, 16 bytes long.
 Data: <H&#252;sE&#203;           > 48 FC 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CB457517B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001CB45755E00, 16 bytes long.
 Data: < &#252;sE&#203;           > 20 FC 73 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CB4573FC20, 320 bytes long.
 Data: < ^uE&#203;   &#176; uE&#203;   > 00 5E 75 45 CB 01 00 00 B0 17 75 45 CB 01 00 00 
{276} normal block at 0x000001CB457558B0, 16 bytes long.
 Data: <`juE&#203;           > 60 6A 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CB45755EF0, 16 bytes long.
 Data: <8juE&#203;           > 38 6A 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CB45751270, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001CB45755D60, 16 bytes long.
 Data: < juE&#203;           > 10 6A 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CB45750BB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001CB45755D10, 16 bytes long.
 Data: <XiuE&#203;           > 58 69 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CB45755B30, 16 bytes long.
 Data: <0iuE&#203;           > 30 69 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CB457563A0, 16 bytes long.
 Data: < iuE&#203;           > 08 69 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CB457562B0, 16 bytes long.
 Data: <&#224;huE&#203;           > E0 68 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CB45755C70, 16 bytes long.
 Data: <&#184;huE&#203;           > B8 68 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CB45756030, 16 bytes long.
 Data: < huE&#203;           > 90 68 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CB45755A90, 16 bytes long.
 Data: < RuE&#203;           > 10 52 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CB45755210, 40 bytes long.
 Data: < ZuE&#203;    96G&#203;   > 90 5A 75 45 CB 01 00 00 00 39 36 47 CB 01 00 00 
{262} normal block at 0x000001CB45755C20, 16 bytes long.
 Data: <phuE&#203;           > 70 68 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CB45755DB0, 16 bytes long.
 Data: <HhuE&#203;           > 48 68 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CB457516F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001CB45755CC0, 16 bytes long.
 Data: < huE&#203;           > 20 68 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CB45756820, 992 bytes long.
 Data: <&#192;\uE&#203;   &#240; uE&#203;   > C0 5C 75 45 CB 01 00 00 F0 16 75 45 CB 01 00 00 
{94} normal block at 0x000001CB45750D30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001CB4574DB50, 16 bytes long.
 Data: <PPuE&#203;           > 50 50 75 45 CB 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CB45755050, 40 bytes long.
 Data: <P&#219;tE&#203;   0 uE&#203;   > 50 DB 74 45 CB 01 00 00 30 0D 75 45 CB 01 00 00 
{71} normal block at 0x000001CB4574D380, 16 bytes long.
 Data: < &#234;4 &#247;           > 80 EA 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CB4574E140, 16 bytes long.
 Data: <@&#233;4 &#247;           > 40 E9 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CB4574D3D0, 16 bytes long.
 Data: <&#248;W1 &#247;           > F8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CB4574D8D0, 16 bytes long.
 Data: <&#216;W1 &#247;           > D8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CB4574D240, 16 bytes long.
 Data: <P 1 &#247;           > 50 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CB4574D330, 16 bytes long.
 Data: <0 1 &#247;           > 30 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CB4574D880, 16 bytes long.
 Data: <&#224; 1 &#247;           > E0 02 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CB4574D830, 16 bytes long.
 Data: <  1 &#247;           > 10 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CB4574DD30, 16 bytes long.
 Data: <p 1 &#247;           > 70 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CB4574D790, 16 bytes long.
 Data: < &#192;/ &#247;           > 18 C0 2F 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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