Task 38642130

Name tnks2_A18_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1731_6
Workunit 31585290
Created 5 May 2026, 1:44:27 UTC
Sent 5 May 2026, 1:44:36 UTC
Report deadline 10 May 2026, 1:44:36 UTC
Received 5 May 2026, 2:27:49 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652155
Run time 8 min 26 sec
CPU time 3 min 12 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,122.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.08 MB
Peak swap size 5.03 GB
Peak disk usage 3.06 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>
04:21:34 (24152): wrapper (7.9.26016): starting
04:21:34 (24152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
04:21:39 (24152): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:21:39 (24152): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
04:26:09 (24152): C:/Windows/system32/cmd.exe exited; CPU time 192.500000
04:26:09 (24152): app exit status: 0x16
04:26:09 (24152): 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: 4113049 bytes.
Dumping objects ->
{3835203} normal block at 0x000001EA72D7D340, 48 bytes long.
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{3835192} normal block at 0x000001EA72D7D2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001EA72D7DAB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001EA72D7DEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001EA71234A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001EA72DC9880, 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) : {3835115} normal block at 0x000001EA71230540, 8 bytes long.
 Data: <  Qq&#234;   > 00 00 51 71 EA 01 00 00 
{3833965} normal block at 0x000001EA71230270, 8 bytes long.
 Data: <&#176;8&#226;r&#234;   > B0 38 E2 72 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001EA71226910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EA71227600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001EA71236120, 16 bytes long.
 Data: < i#q&#234;           > 88 69 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EA712360D0, 16 bytes long.
 Data: <`i#q&#234;           > 60 69 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EA71231260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001EA71236260, 16 bytes long.
 Data: <8i#q&#234;           > 38 69 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EA71235630, 16 bytes long.
 Data: < i#q&#234;           > 10 69 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA712356D0, 16 bytes long.
 Data: <&#232;h#q&#234;           > E8 68 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA71236300, 16 bytes long.
 Data: <&#192;h#q&#234;           > C0 68 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EA71234B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001EA712362B0, 16 bytes long.
 Data: <&#248;&#248;"q&#234;           > F8 F8 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA71230C60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001EA71235E50, 16 bytes long.
 Data: <&#208;&#248;"q&#234;           > D0 F8 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA71235C20, 16 bytes long.
 Data: <&#168;&#248;"q&#234;           > A8 F8 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA71236030, 16 bytes long.
 Data: < &#248;"q&#234;           > 80 F8 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA712355E0, 16 bytes long.
 Data: <X&#248;"q&#234;           > 58 F8 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA71235D60, 16 bytes long.
 Data: <0&#248;"q&#234;           > 30 F8 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA71235B30, 16 bytes long.
 Data: < &#248;"q&#234;           > 08 F8 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA71231860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001EA712354F0, 16 bytes long.
 Data: <&#224;&#247;"q&#234;           > E0 F7 22 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA7122F7E0, 320 bytes long.
 Data: <&#240;T#q&#234;   ` #q&#234;   > F0 54 23 71 EA 01 00 00 60 18 23 71 EA 01 00 00 
{278} normal block at 0x000001EA71235AE0, 16 bytes long.
 Data: <&#160;h#q&#234;           > A0 68 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA71236080, 16 bytes long.
 Data: <xh#q&#234;           > 78 68 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA71231020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001EA71235FE0, 16 bytes long.
 Data: <Ph#q&#234;           > 50 68 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA712312C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001EA71235770, 16 bytes long.
 Data: < g#q&#234;           > 98 67 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA71236170, 16 bytes long.
 Data: <pg#q&#234;           > 70 67 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EA71235E00, 16 bytes long.
 Data: <Hg#q&#234;           > 48 67 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA71235A90, 16 bytes long.
 Data: < g#q&#234;           > 20 67 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA71235A40, 16 bytes long.
 Data: <&#248;f#q&#234;           > F8 66 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA71235680, 16 bytes long.
 Data: <&#208;f#q&#234;           > D0 66 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA71235860, 16 bytes long.
 Data: < O#q&#234;           > 00 4F 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA71234F00, 40 bytes long.
 Data: <`X#q&#234;     &#220;r&#234;   > 60 58 23 71 EA 01 00 00 80 98 DC 72 EA 01 00 00 
{264} normal block at 0x000001EA712359A0, 16 bytes long.
 Data: <&#176;f#q&#234;           > B0 66 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA71235590, 16 bytes long.
 Data: < f#q&#234;           > 88 66 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA712310E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001EA71235F90, 16 bytes long.
 Data: <`f#q&#234;           > 60 66 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EA71236660, 992 bytes long.
 Data: < _#q&#234;   &#224; #q&#234;   > 90 5F 23 71 EA 01 00 00 E0 10 23 71 EA 01 00 00 
{96} normal block at 0x000001EA71230FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001EA712304F0, 16 bytes long.
 Data: <&#208;L#q&#234;           > D0 4C 23 71 EA 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001EA71234CD0, 40 bytes long.
 Data: <&#240; #q&#234;   &#192; #q&#234;   > F0 04 23 71 EA 01 00 00 C0 0F 23 71 EA 01 00 00 
{73} normal block at 0x000001EA7122FE60, 16 bytes long.
 Data: < &#234; C&#246;           > 80 EA 12 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EA7122FEB0, 16 bytes long.
 Data: <@&#233; C&#246;           > 40 E9 12 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EA7122FE10, 16 bytes long.
 Data: <&#248;W C&#246;           > F8 57 0F 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EA7122FA50, 16 bytes long.
 Data: <&#216;W C&#246;           > D8 57 0F 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EA71230400, 16 bytes long.
 Data: <P  C&#246;           > 50 04 0F 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EA71230090, 16 bytes long.
 Data: <0  C&#246;           > 30 04 0F 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EA712300E0, 16 bytes long.
 Data: <&#224;  C&#246;           > E0 02 0F 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA71230680, 16 bytes long.
 Data: <   C&#246;           > 10 04 0F 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA7122F9B0, 16 bytes long.
 Data: <p  C&#246;           > 70 04 0F 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA712305E0, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 0D 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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