Task 38643476

Name shp2_A20_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1894_1
Workunit 31589724
Created 7 May 2026, 14:42:52 UTC
Sent 7 May 2026, 14:42:58 UTC
Report deadline 12 May 2026, 14:42:58 UTC
Received 7 May 2026, 14:53:31 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643627
Run time 9 min 7 sec
CPU time 7 min 46 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,076.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 841.21 MB
Peak swap size 13.31 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run zS�.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:43:57 (73576): wrapper (7.9.26016): starting
09:43:57 (73576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
09:43:59 (73576): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:43:59 (73576): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\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
09:52:13 (73576): C:/Windows/system32/cmd.exe exited; CPU time 466.796875
09:52:13 (73576): app exit status: 0x16
09:52:13 (73576): 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: 9646393 bytes.
Dumping objects ->
{3835495} normal block at 0x00000199172B6850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x00000199172B67E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x00000199172B6770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x00000199172B6690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x00000199172B65B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x0000019919135730, 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) : {3835407} normal block at 0x00000199172AE530, 8 bytes long.
 Data: <  {     > 00 00 7B 17 99 01 00 00 
{3833967} normal block at 0x00000199172AE300, 8 bytes long.
 Data: <`&#231;      > 60 E7 04 19 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000199172A2E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001991729F5D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000199172B7080, 16 bytes long.
 Data: <(}+             > 28 7D 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000199172B73A0, 16 bytes long.
 Data: < }+             > 00 7D 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000199172B0D20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000199172B7350, 16 bytes long.
 Data: <&#216;|+             > D8 7C 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000199172B6A40, 16 bytes long.
 Data: <&#176;|+             > B0 7C 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000199172B78F0, 16 bytes long.
 Data: < |+             > 88 7C 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000199172B7030, 16 bytes long.
 Data: <`|+             > 60 7C 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000199172B64D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000199172B6FE0, 16 bytes long.
 Data: <H +             > 48 20 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000199172B0600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000199172B70D0, 16 bytes long.
 Data: <  +             > 20 20 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000199172B7940, 16 bytes long.
 Data: <&#248; +             > F8 1F 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000199172B7440, 16 bytes long.
 Data: <&#208; +             > D0 1F 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000199172B6EA0, 16 bytes long.
 Data: <&#168; +             > A8 1F 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000199172B76C0, 16 bytes long.
 Data: <  +             > 80 1F 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000199172B6CC0, 16 bytes long.
 Data: <X +             > 58 1F 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000199172B0660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000199172B6F90, 16 bytes long.
 Data: <0 +             > 30 1F 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000199172B1F30, 320 bytes long.
 Data: < o+     ` +     > 90 6F 2B 17 99 01 00 00 60 06 2B 17 99 01 00 00 
{279} normal block at 0x00000199172B7490, 16 bytes long.
 Data: <@|+             > 40 7C 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000199172B7620, 16 bytes long.
 Data: < |+             > 18 7C 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000199172B0D80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000199172B6C20, 16 bytes long.
 Data: <&#240;{+             > F0 7B 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000199172B0540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000199172B6E50, 16 bytes long.
 Data: <8{+             > 38 7B 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000199172B6DB0, 16 bytes long.
 Data: < {+             > 10 7B 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000199172B6B80, 16 bytes long.
 Data: <&#232;z+             > E8 7A 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000199172B72B0, 16 bytes long.
 Data: <&#192;z+             > C0 7A 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000199172B6D10, 16 bytes long.
 Data: < z+             > 98 7A 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000199172B6B30, 16 bytes long.
 Data: <pz+             > 70 7A 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000199172B6BD0, 16 bytes long.
 Data: <&#240;c+             > F0 63 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000199172B63F0, 40 bytes long.
 Data: <&#208;k+     0W      > D0 6B 2B 17 99 01 00 00 30 57 13 19 99 01 00 00 
{265} normal block at 0x00000199172B7580, 16 bytes long.
 Data: <Pz+             > 50 7A 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000199172B6E00, 16 bytes long.
 Data: <(z+             > 28 7A 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000199172B0C00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000199172B6F40, 16 bytes long.
 Data: < z+             > 00 7A 2B 17 99 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000199172B7A00, 992 bytes long.
 Data: <@o+       +     > 40 6F 2B 17 99 01 00 00 00 0C 2B 17 99 01 00 00 
{97} normal block at 0x00000199172B09C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000199172AE2B0, 16 bytes long.
 Data: <&#240;&#203;)             > F0 CB 29 17 99 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001991729CBF0, 40 bytes long.
 Data: <&#176;&#226;*     &#192;	+     > B0 E2 2A 17 99 01 00 00 C0 09 2B 17 99 01 00 00 
{74} normal block at 0x00000199172AE260, 16 bytes long.
 Data: < &#234;&#156; &#247;           > 80 EA 9C 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000199172AE800, 16 bytes long.
 Data: <@&#233;&#156; &#247;           > 40 E9 9C 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000199172AE7B0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 99 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000199172AE210, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 99 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000199172AE8A0, 16 bytes long.
 Data: <P   &#247;           > 50 04 99 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000199172AE760, 16 bytes long.
 Data: <0   &#247;           > 30 04 99 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000199172AE1C0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 99 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000199172AE6C0, 16 bytes long.
 Data: <    &#247;           > 10 04 99 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000199172AE710, 16 bytes long.
 Data: <p   &#247;           > 70 04 99 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000199172AE3F0, 16 bytes long.
 Data: < &#192;&#151; &#247;           > 18 C0 97 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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