Task 38628174

Name cdk8_A20_A26_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6471_1
Workunit 31577325
Created 24 Apr 2026, 16:37:38 UTC
Sent 24 Apr 2026, 16:37:44 UTC
Report deadline 29 Apr 2026, 16:37:44 UTC
Received 24 Apr 2026, 18:37:46 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 632144
Run time 10 min 30 sec
CPU time 9 min 49 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 787.35 MB
Peak swap size 7.10 GB
Peak disk usage 2.82 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:27:00 (81712): wrapper (7.9.26016): starting
11:27:00 (81712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A26_0.pdb
QB_A20_A26_0.xml
QB_A20_A26.inpcrd
QB_A20_A26_input.yaml
QB_A20_A26.pdb
QB_A20_A26.prmtop
QB_A20_A26_sys.xml
run.bat
run.sh
11:27:01 (81712): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:27:01 (81712): 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
11:36:49 (81712): C:/Windows/system32/cmd.exe exited; CPU time 589.515625
11:36:49 (81712): app exit status: 0x16
11:36:49 (81712): 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: 15571011 bytes.
Dumping objects ->
{3835628} normal block at 0x00000257BBEF89A0, 48 bytes long.
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{3835617} normal block at 0x00000257BA236180, 48 bytes long.
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{3835606} normal block at 0x00000257BA2360A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x00000257BA235FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x00000257BA235EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x00000257BBEA8D90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000257BBEBFB40, 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) : {3835539} normal block at 0x00000257BA22EBA0, 8 bytes long.
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{3834728} normal block at 0x00000257BBEBFF60, 102 bytes long.
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{3833967} normal block at 0x00000257BA22E290, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000257BA221680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000257BA222D60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000257BA236E60, 16 bytes long.
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{298} normal block at 0x00000257BA237220, 16 bytes long.
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{297} normal block at 0x00000257BA2307A0, 32 bytes long.
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{296} normal block at 0x00000257BA236FA0, 16 bytes long.
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{295} normal block at 0x00000257BA236DC0, 16 bytes long.
 Data: < y#&#186;W           > 00 79 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000257BA236870, 16 bytes long.
 Data: <&#216;x#&#186;W           > D8 78 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000257BA236CD0, 16 bytes long.
 Data: <&#176;x#&#186;W           > B0 78 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000257BA235CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000257BA236F50, 16 bytes long.
 Data: <H "&#186;W           > 48 10 22 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000257BA230AA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000257BA237040, 16 bytes long.
 Data: <  "&#186;W           > 20 10 22 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000257BA2369B0, 16 bytes long.
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{286} normal block at 0x00000257BA236910, 16 bytes long.
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{285} normal block at 0x00000257BA2373B0, 16 bytes long.
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{284} normal block at 0x00000257BA236730, 16 bytes long.
 Data: <  "&#186;W           > 80 0F 22 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000257BA2371D0, 16 bytes long.
 Data: <X "&#186;W           > 58 0F 22 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000257BA230EC0, 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 0x00000257BA236690, 16 bytes long.
 Data: <0 "&#186;W           > 30 0F 22 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000257BA220F30, 320 bytes long.
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{279} normal block at 0x00000257BA2374F0, 16 bytes long.
 Data: < x#&#186;W           > 90 78 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000257BA236AA0, 16 bytes long.
 Data: <hx#&#186;W           > 68 78 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000257BA230BC0, 32 bytes long.
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{276} normal block at 0x00000257BA237360, 16 bytes long.
 Data: <@x#&#186;W           > 40 78 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000257BA230D40, 32 bytes long.
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{274} normal block at 0x00000257BA236B40, 16 bytes long.
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{273} normal block at 0x00000257BA236820, 16 bytes long.
 Data: <`w#&#186;W           > 60 77 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000257BA236C80, 16 bytes long.
 Data: <8w#&#186;W           > 38 77 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000257BA237180, 16 bytes long.
 Data: < w#&#186;W           > 10 77 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000257BA237310, 16 bytes long.
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{269} normal block at 0x00000257BA237590, 16 bytes long.
 Data: <&#192;v#&#186;W           > C0 76 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000257BA236A00, 16 bytes long.
 Data: < Z#&#186;W           > 80 5A 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000257BA235A80, 40 bytes long.
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{265} normal block at 0x00000257BA237130, 16 bytes long.
 Data: <&#160;v#&#186;W           > A0 76 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000257BA237090, 16 bytes long.
 Data: <xv#&#186;W           > 78 76 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000257BA2302C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000257BA236AF0, 16 bytes long.
 Data: <Pv#&#186;W           > 50 76 23 BA 57 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000257BA237650, 992 bytes long.
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{97} normal block at 0x00000257BA2305C0, 32 bytes long.
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{96} normal block at 0x00000257BA22E010, 16 bytes long.
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{95} normal block at 0x00000257BA232560, 40 bytes long.
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{74} normal block at 0x00000257BA22E560, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000257BA22E7E0, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000257BA22DFC0, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000257BA22E1A0, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000257BA22EC90, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000257BA22EBF0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000257BA22E1F0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000257BA22E4C0, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000257BA22E2E0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000257BA22DED0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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