Task 38643250

Name shp2_A08_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7603_2
Workunit 31589631
Created 7 May 2026, 11:34:28 UTC
Sent 7 May 2026, 11:34:32 UTC
Report deadline 12 May 2026, 11:34:32 UTC
Received 7 May 2026, 12:39:34 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 630776
Run time 8 min 29 sec
CPU time 8 min 29 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,050.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 799.94 MB
Peak swap size 13.11 GB
Peak disk usage 3.19 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:28:50 (109096): wrapper (7.9.26016): starting
07:28:50 (109096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
07:28:51 (109096): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:28:51 (109096): 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
07:37:40 (109096): C:/Windows/system32/cmd.exe exited; CPU time 509.703125
07:37:40 (109096): app exit status: 0x16
07:37:40 (109096): 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: 13257233 bytes.
Dumping objects ->
{3835445} normal block at 0x0000014479665A90, 48 bytes long.
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{3835434} normal block at 0x0000014479666740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x00000144777558D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835412} normal block at 0x00000144777557F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835401} normal block at 0x00000144777555C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835370} normal block at 0x00000144795D7C00, 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) : {3835357} normal block at 0x000001447774E9D0, 8 bytes long.
 Data: <  &#197;wD   > 00 00 C5 77 44 01 00 00 
{3833973} normal block at 0x000001447774E480, 8 bytes long.
 Data: <&#160;&#234;NyD   > A0 EA 4E 79 44 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000014477741170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000014477742290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000014477756AE0, 16 bytes long.
 Data: <&#232;vuwD           > E8 76 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000144777572B0, 16 bytes long.
 Data: <&#192;vuwD           > C0 76 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000014477750B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000014477756FE0, 16 bytes long.
 Data: < vuwD           > 98 76 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014477756540, 16 bytes long.
 Data: <pvuwD           > 70 76 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014477756E00, 16 bytes long.
 Data: <HvuwD           > 48 76 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014477756E50, 16 bytes long.
 Data: < vuwD           > 20 76 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014477755B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000144777570D0, 16 bytes long.
 Data: <&#200;&#206;swD           > C8 CE 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000144777504F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000014477756F90, 16 bytes long.
 Data: <&#160;&#206;swD           > A0 CE 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014477756F40, 16 bytes long.
 Data: <x&#206;swD           > 78 CE 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014477756770, 16 bytes long.
 Data: <P&#206;swD           > 50 CE 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014477757260, 16 bytes long.
 Data: <(&#206;swD           > 28 CE 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000144777566D0, 16 bytes long.
 Data: < &#206;swD           > 00 CE 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000144777564F0, 16 bytes long.
 Data: <&#216;&#205;swD           > D8 CD 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014477750310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000014477756860, 16 bytes long.
 Data: <&#176;&#205;swD           > B0 CD 73 77 44 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001447773CDB0, 320 bytes long.
 Data: <`huwD     uwD   > 60 68 75 77 44 01 00 00 10 03 75 77 44 01 00 00 
{282} normal block at 0x0000014477756A90, 16 bytes long.
 Data: < vuwD           > 00 76 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014477756720, 16 bytes long.
 Data: <&#216;uuwD           > D8 75 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014477750250, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000014477756DB0, 16 bytes long.
 Data: <&#176;uuwD           > B0 75 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000144777501F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000144777564A0, 16 bytes long.
 Data: <&#248;tuwD           > F8 74 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000144777569F0, 16 bytes long.
 Data: <&#208;tuwD           > D0 74 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014477756CC0, 16 bytes long.
 Data: <&#168;tuwD           > A8 74 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014477756BD0, 16 bytes long.
 Data: < tuwD           > 80 74 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014477757210, 16 bytes long.
 Data: <XtuwD           > 58 74 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014477756D10, 16 bytes long.
 Data: <0tuwD           > 30 74 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014477756680, 16 bytes long.
 Data: < ZuwD           > 20 5A 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014477755A20, 40 bytes long.
 Data: < fuwD    |]yD   > 80 66 75 77 44 01 00 00 00 7C 5D 79 44 01 00 00 
{268} normal block at 0x0000014477756C20, 16 bytes long.
 Data: < tuwD           > 10 74 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014477756450, 16 bytes long.
 Data: <&#232;suwD           > E8 73 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000144777507F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000014477756B30, 16 bytes long.
 Data: <&#192;suwD           > C0 73 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000144777573C0, 992 bytes long.
 Data: <0kuwD   &#240; uwD   > 30 6B 75 77 44 01 00 00 F0 07 75 77 44 01 00 00 
{100} normal block at 0x00000144777503D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001447774DD00, 16 bytes long.
 Data: <@YuwD           > 40 59 75 77 44 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000014477755940, 40 bytes long.
 Data: < &#221;twD   &#208; uwD   > 00 DD 74 77 44 01 00 00 D0 03 75 77 44 01 00 00 
{77} normal block at 0x000001447774E980, 16 bytes long.
 Data: < &#234; \&#247;           > 80 EA 98 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001447774E430, 16 bytes long.
 Data: <@&#233; \&#247;           > 40 E9 98 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001447774E8E0, 16 bytes long.
 Data: <&#248;W&#149;\&#247;           > F8 57 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001447774E890, 16 bytes long.
 Data: <&#216;W&#149;\&#247;           > D8 57 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001447774DE40, 16 bytes long.
 Data: <P &#149;\&#247;           > 50 04 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001447774DC60, 16 bytes long.
 Data: <0 &#149;\&#247;           > 30 04 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001447774E390, 16 bytes long.
 Data: <&#224; &#149;\&#247;           > E0 02 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001447774E570, 16 bytes long.
 Data: <  &#149;\&#247;           > 10 04 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001447774E340, 16 bytes long.
 Data: <p &#149;\&#247;           > 70 04 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001447774E840, 16 bytes long.
 Data: < &#192;&#147;\&#247;           > 18 C0 93 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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