Task 38644078

Name shp2_A12_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9987_5
Workunit 31589661
Created 8 May 2026, 3:02:29 UTC
Sent 8 May 2026, 3:02:31 UTC
Report deadline 13 May 2026, 3:02:31 UTC
Received 8 May 2026, 5:13:56 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641444
Run time 2 hours 9 min 57 sec
CPU time 2 hours 2 min 59 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,506.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 865.23 MB
Peak swap size 5.68 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:03:46 (33396): wrapper (7.9.26016): starting
05:03:46 (33396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
05:03:48 (33396): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:03:48 (33396): 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:\Boinc\slots\13\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:\Boinc\slots\13\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:\Boinc\slots\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\Boinc\slots\13\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
07:12:34 (33396): C:/Windows/system32/cmd.exe exited; CPU time 7379.937500
07:12:34 (33396): app exit status: 0x16
07:12:34 (33396): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 147331227 bytes.
Dumping objects ->
{3835500} normal block at 0x000002392E428B20, 48 bytes long.
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{3835489} normal block at 0x0000023930256BC0, 32 bytes long.
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{3835478} normal block at 0x0000023930256E60, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835467} normal block at 0x0000023930256800, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835456} normal block at 0x0000023930256B00, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835425} normal block at 0x000002392E4287A0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x000002392E3FA730, 8 bytes long.
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{3833967} normal block at 0x000002392E3FA370, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002392E401900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002392E3F57F0, 80 bytes long.
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{299} normal block at 0x000002392E405390, 16 bytes long.
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{298} normal block at 0x000002392E405E30, 16 bytes long.
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{297} normal block at 0x000002392E3FE870, 32 bytes long.
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{296} normal block at 0x000002392E405070, 16 bytes long.
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{295} normal block at 0x000002392E405C00, 16 bytes long.
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{294} normal block at 0x000002392E405020, 16 bytes long.
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{293} normal block at 0x000002392E4056B0, 16 bytes long.
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{292} normal block at 0x000002392E3FF890, 48 bytes long.
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{291} normal block at 0x000002392E405BB0, 16 bytes long.
 Data: <&#232;&#244;>.9           > E8 F4 3E 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002392E3FE150, 32 bytes long.
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{289} normal block at 0x000002392E405700, 16 bytes long.
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{287} normal block at 0x000002392E4057F0, 16 bytes long.
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{286} normal block at 0x000002392E405570, 16 bytes long.
 Data: <p&#244;>.9           > 70 F4 3E 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002392E405B60, 16 bytes long.
 Data: <H&#244;>.9           > 48 F4 3E 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002392E405430, 16 bytes long.
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{283} normal block at 0x000002392E405D40, 16 bytes long.
 Data: <&#248;&#243;>.9           > F8 F3 3E 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002392E3FE810, 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 0x000002392E4051B0, 16 bytes long.
 Data: <&#208;&#243;>.9           > D0 F3 3E 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002392E3EF3D0, 320 bytes long.
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{279} normal block at 0x000002392E405200, 16 bytes long.
 Data: <0c@.9           > 30 63 40 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002392E4050C0, 16 bytes long.
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{277} normal block at 0x000002392E3FEBD0, 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 0x000002392E405E80, 16 bytes long.
 Data: <&#224;b@.9           > E0 62 40 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002392E3FE990, 32 bytes long.
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{274} normal block at 0x000002392E405B10, 16 bytes long.
 Data: <(b@.9           > 28 62 40 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002392E405CF0, 16 bytes long.
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{272} normal block at 0x000002392E405930, 16 bytes long.
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{271} normal block at 0x000002392E4055C0, 16 bytes long.
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{270} normal block at 0x000002392E405110, 16 bytes long.
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{269} normal block at 0x000002392E404FD0, 16 bytes long.
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{267} normal block at 0x000002392E405660, 16 bytes long.
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{266} normal block at 0x000002392E3FFC80, 40 bytes long.
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{265} normal block at 0x000002392E405AC0, 16 bytes long.
 Data: <@a@.9           > 40 61 40 2E 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002392E405250, 16 bytes long.
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{263} normal block at 0x000002392E3FE3F0, 32 bytes long.
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{262} normal block at 0x000002392E4059D0, 16 bytes long.
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{261} normal block at 0x000002392E4060F0, 992 bytes long.
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{97} normal block at 0x000002392E3FE4B0, 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 0x000002392E3FA690, 16 bytes long.
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{95} normal block at 0x000002392E3FFB30, 40 bytes long.
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{74} normal block at 0x000002392E3FAAF0, 16 bytes long.
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{73} normal block at 0x000002392E3FAA00, 16 bytes long.
 Data: <@&#233;ap&#247;           > 40 E9 61 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002392E3FAAA0, 16 bytes long.
 Data: <&#248;W^p&#247;           > F8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002392E3FA550, 16 bytes long.
 Data: <&#216;W^p&#247;           > D8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002392E3FA5F0, 16 bytes long.
 Data: <P ^p&#247;           > 50 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002392E3F9F10, 16 bytes long.
 Data: <0 ^p&#247;           > 30 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002392E3FABE0, 16 bytes long.
 Data: <&#224; ^p&#247;           > E0 02 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002392E3FA910, 16 bytes long.
 Data: <  ^p&#247;           > 10 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002392E3FA4B0, 16 bytes long.
 Data: <p ^p&#247;           > 70 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002392E3FA500, 16 bytes long.
 Data: < &#192;\p&#247;           > 18 C0 5C 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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