Task 38634772

Name MCL1_RE_A39_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND8487_0
Workunit 31583250
Created 28 Apr 2026, 12:15:27 UTC
Sent 28 Apr 2026, 12:15:30 UTC
Report deadline 3 May 2026, 12:15:30 UTC
Received 28 Apr 2026, 14:40:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646690
Run time 2 hours 25 min 22 sec
CPU time 2 hours 26 min 19 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 34,109.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.85 MB
Peak swap size 12.67 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:16:23 (9996): wrapper (7.9.26016): starting
14:16:23 (9996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A03_0.pdb
QB_A39_A03_0.xml
QB_A39_A03.inpcrd
QB_A39_A03_input.yaml
QB_A39_A03.pdb
QB_A39_A03.prmtop
QB_A39_A03_sys.xml
run.bat
run.sh
14:16:25 (9996): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:16:25 (9996): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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
16:39:44 (9996): C:/Windows/system32/cmd.exe exited; CPU time 8779.921875
16:39:44 (9996): app exit status: 0x16
16:39:44 (9996): 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: 135477581 bytes.
Dumping objects ->
{3835272} normal block at 0x0000024A66D24D10, 48 bytes long.
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{3835261} normal block at 0x0000024A66D24CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000024A66D24B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x0000024A66D24A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000024A66D24F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x0000024A68AD88A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000024A68AEEAA0, 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) : {3835183} normal block at 0x0000024A66D1D490, 8 bytes long.
 Data: <  &#207;fJ   > 00 00 CF 66 4A 02 00 00 
{3834562} normal block at 0x0000024A68AEE730, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000024A66D1D210, 8 bytes long.
 Data: <&#240;&#214;&#208;fJ   > F0 D6 D0 66 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024A66D114E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024A66D11F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000024A66D25DB0, 16 bytes long.
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{293} normal block at 0x0000024A66D25590, 16 bytes long.
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{292} normal block at 0x0000024A66D215E0, 32 bytes long.
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{291} normal block at 0x0000024A66D255E0, 16 bytes long.
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{290} normal block at 0x0000024A66D25810, 16 bytes long.
 Data: <&#192;f&#210;fJ           > C0 66 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024A66D25CC0, 16 bytes long.
 Data: < f&#210;fJ           > 98 66 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024A66D26170, 16 bytes long.
 Data: <pf&#210;fJ           > 70 66 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024A66D24840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000024A66D25C20, 16 bytes long.
 Data: <( &#209;fJ           > 28 07 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024A66D20F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000024A66D25540, 16 bytes long.
 Data: <  &#209;fJ           > 00 07 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024A66D25F40, 16 bytes long.
 Data: <&#216; &#209;fJ           > D8 06 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024A66D25D10, 16 bytes long.
 Data: <&#176; &#209;fJ           > B0 06 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024A66D259F0, 16 bytes long.
 Data: <  &#209;fJ           > 88 06 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024A66D263A0, 16 bytes long.
 Data: <` &#209;fJ           > 60 06 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024A66D25F90, 16 bytes long.
 Data: <8 &#209;fJ           > 38 06 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024A66D21400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000024A66D25950, 16 bytes long.
 Data: <  &#209;fJ           > 10 06 D1 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024A66D10610, 320 bytes long.
 Data: <PY&#210;fJ     &#210;fJ   > 50 59 D2 66 4A 02 00 00 00 14 D2 66 4A 02 00 00 
{274} normal block at 0x0000024A66D25BD0, 16 bytes long.
 Data: <Pf&#210;fJ           > 50 66 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024A66D25C70, 16 bytes long.
 Data: <(f&#210;fJ           > 28 66 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024A66D20C80, 32 bytes long.
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{271} normal block at 0x0000024A66D257C0, 16 bytes long.
 Data: < f&#210;fJ           > 00 66 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024A66D20E60, 32 bytes long.
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{269} normal block at 0x0000024A66D25770, 16 bytes long.
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{268} normal block at 0x0000024A66D25680, 16 bytes long.
 Data: < e&#210;fJ           > 20 65 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024A66D25450, 16 bytes long.
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{266} normal block at 0x0000024A66D25A40, 16 bytes long.
 Data: <&#208;d&#210;fJ           > D0 64 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024A66D25D60, 16 bytes long.
 Data: <&#168;d&#210;fJ           > A8 64 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024A66D254F0, 16 bytes long.
 Data: < d&#210;fJ           > 80 64 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024A66D25EF0, 16 bytes long.
 Data: < M&#210;fJ           > 80 4D D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024A66D24D80, 40 bytes long.
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{260} normal block at 0x0000024A66D26260, 16 bytes long.
 Data: <`d&#210;fJ           > 60 64 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024A66D25FE0, 16 bytes long.
 Data: <8d&#210;fJ           > 38 64 D2 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024A66D21340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000024A66D26350, 16 bytes long.
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{256} normal block at 0x0000024A66D26410, 992 bytes long.
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{92} normal block at 0x0000024A66D20A40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000024A66D1D1C0, 16 bytes long.
 Data: <&#240;&#197;&#208;fJ           > F0 C5 D0 66 4A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024A66D0C5F0, 40 bytes long.
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{69} normal block at 0x0000024A66D1DF30, 16 bytes long.
 Data: < &#234;&#197;&#231;&#246;           > 80 EA C5 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024A66D1D670, 16 bytes long.
 Data: <@&#233;&#197;&#231;&#246;           > 40 E9 C5 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024A66D1DD50, 16 bytes long.
 Data: <&#248;W&#194;&#231;&#246;           > F8 57 C2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024A66D1D7B0, 16 bytes long.
 Data: <&#216;W&#194;&#231;&#246;           > D8 57 C2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024A66D1DD00, 16 bytes long.
 Data: <P &#194;&#231;&#246;           > 50 04 C2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024A66D1D440, 16 bytes long.
 Data: <0 &#194;&#231;&#246;           > 30 04 C2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024A66D1D620, 16 bytes long.
 Data: <&#224; &#194;&#231;&#246;           > E0 02 C2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024A66D1D2B0, 16 bytes long.
 Data: <  &#194;&#231;&#246;           > 10 04 C2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024A66D1DC60, 16 bytes long.
 Data: <p &#194;&#231;&#246;           > 70 04 C2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024A66D1D990, 16 bytes long.
 Data: < &#192;&#192;&#231;&#246;           > 18 C0 C0 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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