Task 38643269

Name shp2_A18_A04_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4512_4
Workunit 31589680
Created 7 May 2026, 11:46:59 UTC
Sent 7 May 2026, 11:47:04 UTC
Report deadline 12 May 2026, 11:47:04 UTC
Received 7 May 2026, 23:30:04 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 614877
Run time 18 min 8 sec
CPU time 16 min 18 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,722.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 783.56 MB
Peak swap size 4.00 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
01:11:06 (19336): wrapper (7.9.26016): starting
01:11:06 (19336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
01:11:08 (19336): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:11:08 (19336): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\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
01:28:01 (19336): C:/Windows/system32/cmd.exe exited; CPU time 978.031250
01:28:01 (19336): app exit status: 0x16
01:28:01 (19336): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 13566655 bytes.
Dumping objects ->
{3835347} normal block at 0x000001CD4CEB03E0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001CD4B3A4930, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001CD4B3A4EE0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001CD4B3A49A0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001CD4B3A4E00, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001CD4CF29280, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001CD4CF3C180, 100 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) : {3835258} normal block at 0x000001CD4B39D660, 8 bytes long.
 Data: <  &#220;L&#205;   > 00 00 DC 4C CD 01 00 00 
{3834596} normal block at 0x000001CD4CF3D6C0, 100 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 0x000001CD4B39D980, 8 bytes long.
 Data: <P&#215;8K&#205;   > 50 D7 38 4B CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CD4B390C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CD4B392770, 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 0x000001CD4B3A5DE0, 16 bytes long.
 Data: <&#184;g:K&#205;           > B8 67 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CD4B3A56B0, 16 bytes long.
 Data: < g:K&#205;           > 90 67 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CD4B3A0D00, 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 0x000001CD4B3A58E0, 16 bytes long.
 Data: <hg:K&#205;           > 68 67 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CD4B3A5570, 16 bytes long.
 Data: <@g:K&#205;           > 40 67 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CD4B3A6290, 16 bytes long.
 Data: < g:K&#205;           > 18 67 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CD4B3A5520, 16 bytes long.
 Data: <&#240;f:K&#205;           > F0 66 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CD4B3A4AF0, 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 0x000001CD4B3A59D0, 16 bytes long.
 Data: <&#232; :K&#205;           > E8 08 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CD4B3A15A0, 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 0x000001CD4B3A5C50, 16 bytes long.
 Data: <&#192; :K&#205;           > C0 08 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CD4B3A54D0, 16 bytes long.
 Data: <  :K&#205;           > 98 08 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CD4B3A61A0, 16 bytes long.
 Data: <p :K&#205;           > 70 08 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CD4B3A6060, 16 bytes long.
 Data: <H :K&#205;           > 48 08 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CD4B3A6150, 16 bytes long.
 Data: <  :K&#205;           > 20 08 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CD4B3A61F0, 16 bytes long.
 Data: <&#248; :K&#205;           > F8 07 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CD4B3A1720, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x000001CD4B3A6420, 16 bytes long.
 Data: <&#208; :K&#205;           > D0 07 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CD4B3A07D0, 320 bytes long.
 Data: < d:K&#205;     :K&#205;   > 20 64 3A 4B CD 01 00 00 20 17 3A 4B CD 01 00 00 
{275} normal block at 0x000001CD4B3A5610, 16 bytes long.
 Data: <&#208;f:K&#205;           > D0 66 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CD4B3A6010, 16 bytes long.
 Data: <&#168;f:K&#205;           > A8 66 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CD4B3A0B80, 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 0x000001CD4B3A55C0, 16 bytes long.
 Data: < f:K&#205;           > 80 66 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CD4B3A0AC0, 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 0x000001CD4B3A5D40, 16 bytes long.
 Data: <&#200;e:K&#205;           > C8 65 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CD4B3A5F70, 16 bytes long.
 Data: <&#160;e:K&#205;           > A0 65 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CD4B3A6240, 16 bytes long.
 Data: <xe:K&#205;           > 78 65 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CD4B3A5D90, 16 bytes long.
 Data: <Pe:K&#205;           > 50 65 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CD4B3A5FC0, 16 bytes long.
 Data: <(e:K&#205;           > 28 65 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CD4B3A6330, 16 bytes long.
 Data: < e:K&#205;           > 00 65 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CD4B3A5ED0, 16 bytes long.
 Data: < J:K&#205;           > 10 4A 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CD4B3A4A10, 40 bytes long.
 Data: <&#208;^:K&#205;    &#146;&#242;L&#205;   > D0 5E 3A 4B CD 01 00 00 80 92 F2 4C CD 01 00 00 
{261} normal block at 0x000001CD4B3A5980, 16 bytes long.
 Data: <&#224;d:K&#205;           > E0 64 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CD4B3A5F20, 16 bytes long.
 Data: <&#184;d:K&#205;           > B8 64 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CD4B3A1540, 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 0x000001CD4B3A6100, 16 bytes long.
 Data: < d:K&#205;           > 90 64 3A 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CD4B3A6490, 992 bytes long.
 Data: < a:K&#205;   @ :K&#205;   > 00 61 3A 4B CD 01 00 00 40 15 3A 4B CD 01 00 00 
{93} normal block at 0x000001CD4B3A0A60, 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 0x000001CD4B39D930, 16 bytes long.
 Data: <&#208;&#228;8K&#205;           > D0 E4 38 4B CD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CD4B38E4D0, 40 bytes long.
 Data: <0&#217;9K&#205;   ` :K&#205;   > 30 D9 39 4B CD 01 00 00 60 0A 3A 4B CD 01 00 00 
{70} normal block at 0x000001CD4B39DE30, 16 bytes long.
 Data: < &#234;&#225;y&#247;           > 80 EA E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CD4B39DFC0, 16 bytes long.
 Data: <@&#233;&#225;y&#247;           > 40 E9 E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CD4B39D570, 16 bytes long.
 Data: <&#248;W&#222;y&#247;           > F8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CD4B39D520, 16 bytes long.
 Data: <&#216;W&#222;y&#247;           > D8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CD4B39DA70, 16 bytes long.
 Data: <P &#222;y&#247;           > 50 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CD4B39D7F0, 16 bytes long.
 Data: <0 &#222;y&#247;           > 30 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CD4B39DDE0, 16 bytes long.
 Data: <&#224; &#222;y&#247;           > E0 02 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CD4B39D070, 16 bytes long.
 Data: <  &#222;y&#247;           > 10 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CD4B39DC00, 16 bytes long.
 Data: <p &#222;y&#247;           > 70 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CD4B39DBB0, 16 bytes long.
 Data: < &#192;&#220;y&#247;           > 18 C0 DC 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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