Task 38643101

Name shp2_A20_A18_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6397_0
Workunit 31589718
Created 7 May 2026, 10:45:05 UTC
Sent 7 May 2026, 10:45:11 UTC
Report deadline 12 May 2026, 10:45:11 UTC
Received 7 May 2026, 13:35:36 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648534
Run time 4 min 49 sec
CPU time 3 min 47 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 760.13 MB
Peak swap size 8.66 GB
Peak disk usage 3.88 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>
15:31:34 (11148): wrapper (7.9.26016): starting
15:31:34 (11148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
15:31:35 (11148): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:31:35 (11148): 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
15:35:30 (11148): C:/Windows/system32/cmd.exe exited; CPU time 227.093750
15:35:30 (11148): app exit status: 0x16
15:35:30 (11148): 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: 3835807 bytes.
Dumping objects ->
{3835244} normal block at 0x0000021A89F21100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000021A89F20D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000021A89F21330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000021A881C56F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000021A881C5680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000021A89F967E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000021A89FAEBE0, 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) : {3835155} normal block at 0x0000021A881BD420, 8 bytes long.
 Data: <  l     > 00 00 6C 88 1A 02 00 00 
{3834547} normal block at 0x0000021A89FAE870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000021A881BD880, 8 bytes long.
 Data: < &#218;      > 90 DA 1A 88 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021A881B1060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021A881B2190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021A881C5F20, 16 bytes long.
 Data: <&#200;k              > C8 6B 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021A881C5ED0, 16 bytes long.
 Data: <&#160;k              > A0 6B 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021A881C1100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021A881C67E0, 16 bytes long.
 Data: <xk              > 78 6B 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021A881C61F0, 16 bytes long.
 Data: <Pk              > 50 6B 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021A881C5B60, 16 bytes long.
 Data: <(k              > 28 6B 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021A881C61A0, 16 bytes long.
 Data: < k              > 00 6B 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021A881C5300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021A881C5B10, 16 bytes long.
 Data: <h&#253;              > 68 FD 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021A881C0C80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021A881C6100, 16 bytes long.
 Data: <@&#253;              > 40 FD 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A881C60B0, 16 bytes long.
 Data: < &#253;              > 18 FD 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021A881C5DE0, 16 bytes long.
 Data: <&#240;&#252;              > F0 FC 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021A881C6560, 16 bytes long.
 Data: <&#200;&#252;              > C8 FC 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A881C6790, 16 bytes long.
 Data: <&#160;&#252;              > A0 FC 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021A881C6830, 16 bytes long.
 Data: <x&#252;              > 78 FC 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021A881C1820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021A881C5D90, 16 bytes long.
 Data: <P&#252;              > 50 FC 1A 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021A881AFC50, 320 bytes long.
 Data: < ]              > 90 5D 1C 88 1A 02 00 00 20 18 1C 88 1A 02 00 00 
{277} normal block at 0x0000021A881C5C00, 16 bytes long.
 Data: <&#224;j              > E0 6A 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021A881C6150, 16 bytes long.
 Data: <&#184;j              > B8 6A 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A881C0B00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021A881C6740, 16 bytes long.
 Data: < j              > 90 6A 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021A881C10A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021A881C6470, 16 bytes long.
 Data: <&#216;i              > D8 69 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021A881C6510, 16 bytes long.
 Data: <&#176;i              > B0 69 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021A881C58E0, 16 bytes long.
 Data: < i              > 88 69 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021A881C6600, 16 bytes long.
 Data: <`i              > 60 69 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021A881C5E80, 16 bytes long.
 Data: <8i              > 38 69 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021A881C5BB0, 16 bytes long.
 Data: < i              > 10 69 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021A881C66F0, 16 bytes long.
 Data: <@Q              > 40 51 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021A881C5140, 40 bytes long.
 Data: <&#240;f      &#224;g&#249;&#137;    > F0 66 1C 88 1A 02 00 00 E0 67 F9 89 1A 02 00 00 
{263} normal block at 0x0000021A881C6650, 16 bytes long.
 Data: <&#240;h              > F0 68 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021A881C6330, 16 bytes long.
 Data: <&#200;h              > C8 68 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021A881C14C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021A881C5A70, 16 bytes long.
 Data: <&#160;h              > A0 68 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021A881C68A0, 992 bytes long.
 Data: <pZ      &#192;       > 70 5A 1C 88 1A 02 00 00 C0 14 1C 88 1A 02 00 00 
{95} normal block at 0x0000021A881C1040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021A881BDBF0, 16 bytes long.
 Data: <&#208;W              > D0 57 1C 88 1A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021A881C57D0, 40 bytes long.
 Data: <&#240;&#219;      @       > F0 DB 1B 88 1A 02 00 00 40 10 1C 88 1A 02 00 00 
{72} normal block at 0x0000021A881BDB00, 16 bytes long.
 Data: < &#234;&#253; &#247;           > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021A881BE050, 16 bytes long.
 Data: <@&#233;&#253; &#247;           > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021A881BD8D0, 16 bytes long.
 Data: <&#248;W&#250; &#247;           > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021A881BD1F0, 16 bytes long.
 Data: <&#216;W&#250; &#247;           > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021A881BDE20, 16 bytes long.
 Data: <P &#250; &#247;           > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021A881BDFB0, 16 bytes long.
 Data: <0 &#250; &#247;           > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021A881BDA60, 16 bytes long.
 Data: <&#224; &#250; &#247;           > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021A881BD600, 16 bytes long.
 Data: <  &#250; &#247;           > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021A881BDF10, 16 bytes long.
 Data: <p &#250; &#247;           > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021A881BDD80, 16 bytes long.
 Data: < &#192;&#248; &#247;           > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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