Task 38644267

Name shp2_A01_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7348_6
Workunit 31589598
Created 8 May 2026, 10:04:00 UTC
Sent 8 May 2026, 10:04:03 UTC
Report deadline 13 May 2026, 10:04:03 UTC
Received 8 May 2026, 12:36:13 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 163955
Run time 2 hours 20 min 40 sec
CPU time 2 hours 12 min 53 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 919.37 MB
Peak swap size 8.76 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:14:02 (53608): wrapper (7.9.26016): starting
12:14:02 (53608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
12:14:03 (53608): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:03 (53608): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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 "G:\PROGRAM1\BOINC\DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
    (u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
    val = _openmm.ATMForce_getPerturbationEnergy(self, context)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
14:34:10 (53608): C:/Windows/system32/cmd.exe exited; CPU time 7973.203125
14:34:10 (53608): app exit status: 0x16
14:34:10 (53608): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 148932335 bytes.
Dumping objects ->
{3835280} normal block at 0x000002043ADDD810, 48 bytes long.
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{3835269} normal block at 0x000002043ADDE060, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x00000204390D4D30, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x00000204390D4CC0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x00000204390D4C50, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x000002043AE28000, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x000002043AE3E5D0, 102 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) : {3835191} normal block at 0x00000204390CD880, 8 bytes long.
 Data: <  &#192;:    > 00 00 C0 3A 04 02 00 00 
{3834568} normal block at 0x000002043AE3EEC0, 102 bytes long.
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{3833963} normal block at 0x00000204390CD830, 8 bytes long.
 Data: <@&#170;&#227;:    > 40 AA E3 3A 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000204390C1E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000204390BE890, 80 bytes long.
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{297} normal block at 0x00000204390D5E80, 16 bytes long.
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{296} normal block at 0x00000204390D5B10, 16 bytes long.
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{295} normal block at 0x00000204390D1B40, 32 bytes long.
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{294} normal block at 0x00000204390D5CA0, 16 bytes long.
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{293} normal block at 0x00000204390D5A70, 16 bytes long.
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{292} normal block at 0x00000204390D5840, 16 bytes long.
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{291} normal block at 0x00000204390D5BB0, 16 bytes long.
 Data: < j 9            > 10 6A 0D 39 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204390D5200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000204390D59D0, 16 bytes long.
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{288} normal block at 0x00000204390D1540, 32 bytes long.
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{287} normal block at 0x00000204390D5980, 16 bytes long.
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{285} normal block at 0x00000204390D65B0, 16 bytes long.
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{284} normal block at 0x00000204390D5D90, 16 bytes long.
 Data: < ( 9            > 20 28 0C 39 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000204390D6510, 16 bytes long.
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{282} normal block at 0x00000204390D63D0, 16 bytes long.
 Data: <&#208;' 9            > D0 27 0C 39 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000204390D5C50, 16 bytes long.
 Data: <&#168;' 9            > A8 27 0C 39 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204390D1AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000204390D6560, 16 bytes long.
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{278} normal block at 0x00000204390C2780, 320 bytes long.
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{277} normal block at 0x00000204390D66F0, 16 bytes long.
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{276} normal block at 0x00000204390D5CF0, 16 bytes long.
 Data: <&#200;i 9            > C8 69 0D 39 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204390D14E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000204390D5D40, 16 bytes long.
 Data: <&#160;i 9            > A0 69 0D 39 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000204390D1A80, 32 bytes long.
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{272} normal block at 0x00000204390D6380, 16 bytes long.
 Data: <&#232;h 9            > E8 68 0D 39 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000204390D6470, 16 bytes long.
 Data: <&#192;h 9            > C0 68 0D 39 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000204390D6290, 16 bytes long.
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{269} normal block at 0x00000204390D62E0, 16 bytes long.
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{268} normal block at 0x00000204390D64C0, 16 bytes long.
 Data: <Hh 9            > 48 68 0D 39 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204390D5ED0, 16 bytes long.
 Data: < h 9            > 20 68 0D 39 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204390D5DE0, 16 bytes long.
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{264} normal block at 0x00000204390D5120, 40 bytes long.
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{263} normal block at 0x00000204390D6150, 16 bytes long.
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{262} normal block at 0x00000204390D6240, 16 bytes long.
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{261} normal block at 0x00000204390D1120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000204390D5A20, 16 bytes long.
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{259} normal block at 0x00000204390D67B0, 992 bytes long.
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{95} normal block at 0x00000204390D1900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000204390CD470, 16 bytes long.
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{93} normal block at 0x00000204390BD500, 40 bytes long.
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{72} normal block at 0x00000204390CD740, 16 bytes long.
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{71} normal block at 0x00000204390CD060, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000204390CD6F0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000204390CDA10, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000204390CDE70, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000204390CD240, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000204390CD970, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000204390CD2E0, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000204390CD420, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000204390CD0B0, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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