Task 38643311

Name shp2_A21_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9164_4
Workunit 31589726
Created 7 May 2026, 12:11:55 UTC
Sent 7 May 2026, 12:12:02 UTC
Report deadline 12 May 2026, 12:12:02 UTC
Received 7 May 2026, 20:45:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 639137
Run time 4 min 47 sec
CPU time 3 min 16 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 13,455.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.24 MB
Peak swap size 8.42 GB
Peak disk usage 2.29 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:40:33 (80908): wrapper (7.9.26016): starting
00:40:33 (80908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
00:40:35 (80908): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:40:35 (80908): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\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
00:44:10 (80908): C:/Windows/system32/cmd.exe exited; CPU time 196.312500
00:44:10 (80908): app exit status: 0x16
00:44:10 (80908): 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: 6690337 bytes.
Dumping objects ->
{3835389} normal block at 0x00000246791B9100, 48 bytes long.
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{3835378} normal block at 0x00000246791B94F0, 48 bytes long.
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{3835367} normal block at 0x00000246791B8F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835356} normal block at 0x00000246791B9950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x00000246791B9720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835314} normal block at 0x000002467AE144C0, 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) : {3835301} normal block at 0x000002467918DD00, 8 bytes long.
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{3833970} normal block at 0x000002467918E110, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024679192190, 260 bytes long.
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{299} normal block at 0x0000024679186CE0, 80 bytes long.
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{298} normal block at 0x0000024679196170, 16 bytes long.
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{297} normal block at 0x0000024679195AE0, 16 bytes long.
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{296} normal block at 0x0000024679190500, 32 bytes long.
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{295} normal block at 0x0000024679196030, 16 bytes long.
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{294} normal block at 0x0000024679195D60, 16 bytes long.
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{293} normal block at 0x0000024679196800, 16 bytes long.
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{292} normal block at 0x0000024679196530, 16 bytes long.
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{291} normal block at 0x0000024679190860, 48 bytes long.
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{290} normal block at 0x00000246791969E0, 16 bytes long.
 Data: <(&#242; yF           > 28 F2 17 79 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002467918FD80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000024679196580, 16 bytes long.
 Data: < &#242; yF           > 00 F2 17 79 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000246791961C0, 16 bytes long.
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{285} normal block at 0x0000024679195A90, 16 bytes long.
 Data: <&#176;&#241; yF           > B0 F1 17 79 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024679195DB0, 16 bytes long.
 Data: < &#241; yF           > 88 F1 17 79 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000246791964E0, 16 bytes long.
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{282} normal block at 0x0000024679196120, 16 bytes long.
 Data: <8&#241; yF           > 38 F1 17 79 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024679190200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000246791965D0, 16 bytes long.
 Data: < &#241; yF           > 10 F1 17 79 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002467917F110, 320 bytes long.
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{278} normal block at 0x0000024679196490, 16 bytes long.
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{277} normal block at 0x00000246791963F0, 16 bytes long.
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{276} normal block at 0x0000024679190260, 32 bytes long.
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{275} normal block at 0x0000024679195F40, 16 bytes long.
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{274} normal block at 0x00000246791901A0, 32 bytes long.
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{273} normal block at 0x0000024679195EA0, 16 bytes long.
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{272} normal block at 0x00000246791967B0, 16 bytes long.
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{271} normal block at 0x0000024679196440, 16 bytes long.
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{270} normal block at 0x0000024679195B80, 16 bytes long.
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{269} normal block at 0x00000246791960D0, 16 bytes long.
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{268} normal block at 0x0000024679196760, 16 bytes long.
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{266} normal block at 0x0000024679195EF0, 16 bytes long.
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{265} normal block at 0x0000024679190940, 40 bytes long.
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{264} normal block at 0x0000024679196710, 16 bytes long.
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{263} normal block at 0x0000024679195E50, 16 bytes long.
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{262} normal block at 0x000002467918F840, 32 bytes long.
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{261} normal block at 0x0000024679196350, 16 bytes long.
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{260} normal block at 0x0000024679196A50, 992 bytes long.
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{96} normal block at 0x000002467918F8A0, 32 bytes long.
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{95} normal block at 0x000002467918E020, 16 bytes long.
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{94} normal block at 0x0000024679190DA0, 40 bytes long.
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{73} normal block at 0x000002467918E3E0, 16 bytes long.
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{72} normal block at 0x000002467918DCB0, 16 bytes long.
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{71} normal block at 0x000002467918D620, 16 bytes long.
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{70} normal block at 0x000002467918DBC0, 16 bytes long.
 Data: <&#216;W&#212; &#247;           > D8 57 D4 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002467918E340, 16 bytes long.
 Data: <P &#212; &#247;           > 50 04 D4 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002467918DE90, 16 bytes long.
 Data: <0 &#212; &#247;           > 30 04 D4 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002467918E480, 16 bytes long.
 Data: <&#224; &#212; &#247;           > E0 02 D4 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002467918DE40, 16 bytes long.
 Data: <  &#212; &#247;           > 10 04 D4 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002467918D850, 16 bytes long.
 Data: <p &#212; &#247;           > 70 04 D4 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002467918DF80, 16 bytes long.
 Data: < &#192;&#210; &#247;           > 18 C0 D2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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