Task 38643364

Name shp2_A08_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2590_5
Workunit 31589627
Created 7 May 2026, 12:58:02 UTC
Sent 7 May 2026, 12:58:09 UTC
Report deadline 12 May 2026, 12:58:09 UTC
Received 7 May 2026, 13:33:11 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631341
Run time 8 min 1 sec
CPU time 5 min 43 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 759.84 MB
Peak swap size 14.59 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:25:08 (20200): wrapper (7.9.26016): starting
15:25:08 (20200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
15:25:10 (20200): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:10 (20200): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
15:31:18 (20200): C:/Windows/system32/cmd.exe exited; CPU time 343.578125
15:31:18 (20200): app exit status: 0x16
15:31:18 (20200): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 4983937 bytes.
Dumping objects ->
{3835306} normal block at 0x000001991B4E7280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000199196A5420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000199196A53B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000199196A52D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000199196A57A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001991B4E6980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000199196CB730, 180 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) : {3835217} normal block at 0x000001991969DA50, 8 bytes long.
 Data: <  &#170;     > 00 00 AA 19 99 01 00 00 
{3834592} normal block at 0x00000199196CBAF0, 180 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 0x000001991969DC30, 8 bytes long.
 Data: <  l     > 90 BD 6C 19 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000199196910D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019919692690, 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 0x00000199196A68A0, 16 bytes long.
 Data: < sj             > 18 73 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000199196A6EE0, 16 bytes long.
 Data: <&#240;rj             > F0 72 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001991969FB20, 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 0x00000199196A6D00, 16 bytes long.
 Data: <&#200;rj             > C8 72 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000199196A60D0, 16 bytes long.
 Data: <&#160;rj             > A0 72 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000199196A6580, 16 bytes long.
 Data: <xrj             > 78 72 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000199196A6BC0, 16 bytes long.
 Data: <Prj             > 50 72 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000199196A5490, 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 0x00000199196A63A0, 16 bytes long.
 Data: <  j             > 18 13 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001991969FAC0, 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 0x00000199196A62B0, 16 bytes long.
 Data: <&#240; j             > F0 12 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000199196A6B70, 16 bytes long.
 Data: <&#200; j             > C8 12 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000199196A6E90, 16 bytes long.
 Data: <&#160; j             > A0 12 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000199196A6210, 16 bytes long.
 Data: <x j             > 78 12 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000199196A66C0, 16 bytes long.
 Data: <P j             > 50 12 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000199196A61C0, 16 bytes long.
 Data: <( j             > 28 12 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001991969FCA0, 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 0x00000199196A69E0, 16 bytes long.
 Data: <  j             > 00 12 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000199196A1200, 320 bytes long.
 Data: <&#224;ij     &#160;&#252;i     > E0 69 6A 19 99 01 00 00 A0 FC 69 19 99 01 00 00 
{275} normal block at 0x00000199196A6CB0, 16 bytes long.
 Data: <0rj             > 30 72 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000199196A6300, 16 bytes long.
 Data: < rj             > 08 72 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001991969FBE0, 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 0x00000199196A6B20, 16 bytes long.
 Data: <&#224;qj             > E0 71 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001991969F8E0, 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 0x00000199196A6F80, 16 bytes long.
 Data: <(qj             > 28 71 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000199196A6850, 16 bytes long.
 Data: < qj             > 00 71 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000199196A6990, 16 bytes long.
 Data: <&#216;pj             > D8 70 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000199196A67B0, 16 bytes long.
 Data: <&#176;pj             > B0 70 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000199196A6F30, 16 bytes long.
 Data: < pj             > 88 70 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000199196A6AD0, 16 bytes long.
 Data: <`pj             > 60 70 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000199196A6800, 16 bytes long.
 Data: <pUj             > 70 55 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000199196A5570, 40 bytes long.
 Data: < hj      iN     > 00 68 6A 19 99 01 00 00 80 69 4E 1B 99 01 00 00 
{261} normal block at 0x00000199196A6170, 16 bytes long.
 Data: <@pj             > 40 70 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000199196A6080, 16 bytes long.
 Data: < pj             > 18 70 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000199196A0060, 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 0x00000199196A6710, 16 bytes long.
 Data: <&#240;oj             > F0 6F 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000199196A6FF0, 992 bytes long.
 Data: < gj     ` j     > 10 67 6A 19 99 01 00 00 60 00 6A 19 99 01 00 00 
{93} normal block at 0x000001991969FF40, 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 0x000001991969D6E0, 16 bytes long.
 Data: <&#240;Xj             > F0 58 6A 19 99 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000199196A58F0, 40 bytes long.
 Data: <&#224;&#214;i     @ i     > E0 D6 69 19 99 01 00 00 40 FF 69 19 99 01 00 00 
{70} normal block at 0x000001991969D690, 16 bytes long.
 Data: < &#234;F'&#247;           > 80 EA 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001991969DD20, 16 bytes long.
 Data: <@&#233;F'&#247;           > 40 E9 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001991969E180, 16 bytes long.
 Data: <&#248;WC'&#247;           > F8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001991969D640, 16 bytes long.
 Data: <&#216;WC'&#247;           > D8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001991969E0E0, 16 bytes long.
 Data: <P C'&#247;           > 50 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001991969E310, 16 bytes long.
 Data: <0 C'&#247;           > 30 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001991969E090, 16 bytes long.
 Data: <&#224; C'&#247;           > E0 02 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001991969D5F0, 16 bytes long.
 Data: <  C'&#247;           > 10 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001991969DCD0, 16 bytes long.
 Data: <p C'&#247;           > 70 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001991969E360, 16 bytes long.
 Data: < &#192;A'&#247;           > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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