Task 38606960

Name MCL1_A27_A40_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND8563_1
Workunit 31560443
Created 14 Apr 2026, 8:21:51 UTC
Sent 14 Apr 2026, 8:24:14 UTC
Report deadline 19 Apr 2026, 8:24:14 UTC
Received 15 Apr 2026, 23:15:02 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609629
Run time 3 hours 3 min 52 sec
CPU time 3 hours 3 min 52 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,533.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.14 MB
Peak swap size 18.49 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
23:17:52 (17808): wrapper (7.9.26016): starting
23:17:52 (17808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
23:17:53 (17808): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:17:53 (17808): 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\43\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\43\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\43\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\43\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\43\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\43\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\43\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\43\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\43\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\43\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\43\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
02:13:25 (17808): C:/Windows/system32/cmd.exe exited; CPU time 11032.593750
02:13:25 (17808): app exit status: 0x16
02:13:25 (17808): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 153145613 bytes.
Dumping objects ->
{3835309} normal block at 0x000001A2633963E0, 48 bytes long.
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{3835298} normal block at 0x000001A263396B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001A263396300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001A2633968B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001A263396CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001A2651C25D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001A265223870, 180 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) : {3835220} normal block at 0x000001A263368250, 8 bytes long.
 Data: <  1c&#162;   > 00 00 31 63 A2 01 00 00 
{3834574} normal block at 0x000001A265223C30, 180 bytes long.
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{3833947} normal block at 0x000001A263367DA0, 8 bytes long.
 Data: <&#192;g e&#162;   > C0 67 1D 65 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A26336DAB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A26335B1B0, 80 bytes long.
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{289} normal block at 0x000001A263373350, 16 bytes long.
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{288} normal block at 0x000001A263372EF0, 16 bytes long.
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{287} normal block at 0x000001A26336E790, 32 bytes long.
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{286} normal block at 0x000001A263373080, 16 bytes long.
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{285} normal block at 0x000001A263372770, 16 bytes long.
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{284} normal block at 0x000001A263373300, 16 bytes long.
 Data: < =7c&#162;           > 18 3D 37 63 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A263372BD0, 16 bytes long.
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{282} normal block at 0x000001A26336C8C0, 48 bytes long.
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{281} normal block at 0x000001A263372720, 16 bytes long.
 Data: < &#188;5c&#162;           > 08 BC 35 63 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A26336DFB0, 32 bytes long.
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{279} normal block at 0x000001A263372D10, 16 bytes long.
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{277} normal block at 0x000001A263373580, 16 bytes long.
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{276} normal block at 0x000001A263373260, 16 bytes long.
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{275} normal block at 0x000001A263372F90, 16 bytes long.
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{274} normal block at 0x000001A263372CC0, 16 bytes long.
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{273} normal block at 0x000001A263373210, 16 bytes long.
 Data: < &#187;5c&#162;           > 18 BB 35 63 A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A26336E490, 32 bytes long.
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{271} normal block at 0x000001A263373030, 16 bytes long.
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{270} normal block at 0x000001A26335BAF0, 320 bytes long.
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{269} normal block at 0x000001A2633732B0, 16 bytes long.
 Data: <&#208;<7c&#162;           > D0 3C 37 63 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A263372AE0, 16 bytes long.
 Data: <&#168;<7c&#162;           > A8 3C 37 63 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A26336E5B0, 32 bytes long.
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{266} normal block at 0x000001A263372EA0, 16 bytes long.
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{265} normal block at 0x000001A26336E850, 32 bytes long.
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{264} normal block at 0x000001A263372E50, 16 bytes long.
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{263} normal block at 0x000001A263372E00, 16 bytes long.
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{262} normal block at 0x000001A263372950, 16 bytes long.
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{261} normal block at 0x000001A2633730D0, 16 bytes long.
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{260} normal block at 0x000001A263373440, 16 bytes long.
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{259} normal block at 0x000001A2633733F0, 16 bytes long.
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{257} normal block at 0x000001A263372B80, 16 bytes long.
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{256} normal block at 0x000001A26336CBD0, 40 bytes long.
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{255} normal block at 0x000001A263372900, 16 bytes long.
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{254} normal block at 0x000001A2633726D0, 16 bytes long.
 Data: <&#184;:7c&#162;           > B8 3A 37 63 A2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A26336E8B0, 32 bytes long.
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{252} normal block at 0x000001A263372DB0, 16 bytes long.
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{251} normal block at 0x000001A263373A90, 992 bytes long.
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{87} normal block at 0x000001A26336DE30, 32 bytes long.
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{86} normal block at 0x000001A263367D50, 16 bytes long.
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{85} normal block at 0x000001A26336CC40, 40 bytes long.
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{64} normal block at 0x000001A2633684D0, 16 bytes long.
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{63} normal block at 0x000001A263368930, 16 bytes long.
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{62} normal block at 0x000001A2633680C0, 16 bytes long.
 Data: <&#248;WyW&#247;           > F8 57 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A263367BC0, 16 bytes long.
 Data: <&#216;WyW&#247;           > D8 57 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A263368480, 16 bytes long.
 Data: <P yW&#247;           > 50 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A263368070, 16 bytes long.
 Data: <0 yW&#247;           > 30 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A2633688E0, 16 bytes long.
 Data: <&#224; yW&#247;           > E0 02 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A263367E40, 16 bytes long.
 Data: <  yW&#247;           > 10 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A263367B20, 16 bytes long.
 Data: <p yW&#247;           > 70 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A263368890, 16 bytes long.
 Data: < &#192;wW&#247;           > 18 C0 77 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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