Task 38609425

Name p38_A08_A20_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND8305_1
Workunit 31562487
Created 14 Apr 2026, 23:41:14 UTC
Sent 14 Apr 2026, 23:41:24 UTC
Report deadline 19 Apr 2026, 23:41:24 UTC
Received 15 Apr 2026, 10:01:32 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 622645
Run time 2 hours 49 min 37 sec
CPU time 2 hours 49 min 37 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 46,098.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.15 MB
Peak swap size 6.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:12:47 (3936): wrapper (7.9.26016): starting
09:12:47 (3936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
09:12:48 (3936): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:12:48 (3936): 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
11:59:54 (3936): C:/Windows/system32/cmd.exe exited; CPU time 10177.343750
11:59:54 (3936): app exit status: 0x16
11:59:54 (3936): 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: 181707401 bytes.
Dumping objects ->
{3835275} normal block at 0x00000109C63FCFD0, 48 bytes long.
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{3835264} normal block at 0x00000109C63FD350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000109C63D68B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x00000109C63D6760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x00000109C63D6680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x00000109C7FD5800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000109C7FEF710, 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) : {3835186} normal block at 0x00000109C63CDE10, 8 bytes long.
 Data: <  &#212;&#199;	   > 00 00 D4 C7 09 01 00 00 
{3834568} normal block at 0x00000109C7FEF920, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000109C63CDDC0, 8 bytes long.
 Data: <&#224;&#216;;&#198;	   > E0 D8 3B C6 09 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000109C63C0DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000109C63C27B0, 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 0x00000109C63D6BC0, 16 bytes long.
 Data: < }=&#198;	           > 18 7D 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000109C63D6E40, 16 bytes long.
 Data: <&#240;|=&#198;	           > F0 7C 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000109C63D19D0, 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 0x00000109C63D6EE0, 16 bytes long.
 Data: <&#200;|=&#198;	           > C8 7C 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000109C63D6B20, 16 bytes long.
 Data: <&#160;|=&#198;	           > A0 7C 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000109C63D6B70, 16 bytes long.
 Data: <x|=&#198;	           > 78 7C 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000109C63D7980, 16 bytes long.
 Data: <P|=&#198;	           > 50 7C 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000109C63D6300, 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 0x00000109C63D7890, 16 bytes long.
 Data: <( =&#198;	           > 28 0E 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000109C63D1670, 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 0x00000109C63D72F0, 16 bytes long.
 Data: <  =&#198;	           > 00 0E 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000109C63D7930, 16 bytes long.
 Data: <&#216; =&#198;	           > D8 0D 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000109C63D77F0, 16 bytes long.
 Data: <&#176; =&#198;	           > B0 0D 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000109C63D7110, 16 bytes long.
 Data: <  =&#198;	           > 88 0D 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000109C63D72A0, 16 bytes long.
 Data: <` =&#198;	           > 60 0D 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000109C63D70C0, 16 bytes long.
 Data: <8 =&#198;	           > 38 0D 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000109C63D1AF0, 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 0x00000109C63D6DF0, 16 bytes long.
 Data: <  =&#198;	           > 10 0D 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000109C63D0D10, 320 bytes long.
 Data: <&#240;m=&#198;	   &#240; =&#198;	   > F0 6D 3D C6 09 01 00 00 F0 1A 3D C6 09 01 00 00 
{275} normal block at 0x00000109C63D7480, 16 bytes long.
 Data: <0|=&#198;	           > 30 7C 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000109C63D7070, 16 bytes long.
 Data: < |=&#198;	           > 08 7C 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000109C63D1370, 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 0x00000109C63D7250, 16 bytes long.
 Data: <&#224;{=&#198;	           > E0 7B 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000109C63D1D90, 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 0x00000109C63D7700, 16 bytes long.
 Data: <({=&#198;	           > 28 7B 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000109C63D7200, 16 bytes long.
 Data: < {=&#198;	           > 00 7B 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000109C63D78E0, 16 bytes long.
 Data: <&#216;z=&#198;	           > D8 7A 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000109C63D75C0, 16 bytes long.
 Data: <&#176;z=&#198;	           > B0 7A 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000109C63D6DA0, 16 bytes long.
 Data: < z=&#198;	           > 88 7A 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000109C63D77A0, 16 bytes long.
 Data: <`z=&#198;	           > 60 7A 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000109C63D6FD0, 16 bytes long.
 Data: < b=&#198;	           > 90 62 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000109C63D6290, 40 bytes long.
 Data: <&#208;o=&#198;	    X&#253;&#199;	   > D0 6F 3D C6 09 01 00 00 00 58 FD C7 09 01 00 00 
{261} normal block at 0x00000109C63D7160, 16 bytes long.
 Data: <@z=&#198;	           > 40 7A 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000109C63D7020, 16 bytes long.
 Data: < z=&#198;	           > 18 7A 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000109C63D0FB0, 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 0x00000109C63D7430, 16 bytes long.
 Data: <&#240;y=&#198;	           > F0 79 3D C6 09 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000109C63D79F0, 992 bytes long.
 Data: <0t=&#198;	   &#176; =&#198;	   > 30 74 3D C6 09 01 00 00 B0 0F 3D C6 09 01 00 00 
{93} normal block at 0x00000109C63D0F50, 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 0x00000109C63CD5A0, 16 bytes long.
 Data: <&#208; <&#198;	           > D0 04 3C C6 09 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000109C63C04D0, 40 bytes long.
 Data: <&#160;&#213;<&#198;	   P =&#198;	   > A0 D5 3C C6 09 01 00 00 50 0F 3D C6 09 01 00 00 
{70} normal block at 0x00000109C63CD4B0, 16 bytes long.
 Data: < &#234;l&#175;&#247;           > 80 EA 6C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000109C63CD550, 16 bytes long.
 Data: <@&#233;l&#175;&#247;           > 40 E9 6C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000109C63CDD20, 16 bytes long.
 Data: <&#248;Wi&#175;&#247;           > F8 57 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000109C63CDF00, 16 bytes long.
 Data: <&#216;Wi&#175;&#247;           > D8 57 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000109C63CE180, 16 bytes long.
 Data: <P i&#175;&#247;           > 50 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000109C63CD410, 16 bytes long.
 Data: <0 i&#175;&#247;           > 30 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000109C63CE1D0, 16 bytes long.
 Data: <&#224; i&#175;&#247;           > E0 02 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000109C63CDC30, 16 bytes long.
 Data: <  i&#175;&#247;           > 10 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000109C63CD370, 16 bytes long.
 Data: <p i&#175;&#247;           > 70 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000109C63CD3C0, 16 bytes long.
 Data: < &#192;g&#175;&#247;           > 18 C0 67 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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