Task 38628255

Name MCL1_RE_A39_A38_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND8377_1
Workunit 31577871
Created 24 Apr 2026, 17:14:57 UTC
Sent 24 Apr 2026, 17:15:12 UTC
Report deadline 29 Apr 2026, 17:15:12 UTC
Received 25 Apr 2026, 10:23:36 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631341
Run time 2 hours 35 min 9 sec
CPU time 2 hours 35 min 9 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.20 MB
Peak swap size 14.10 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:52:29 (27868): wrapper (7.9.26016): starting
09:52:29 (27868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A38_0.pdb
QB_A39_A38_0.xml
QB_A39_A38.inpcrd
QB_A39_A38_input.yaml
QB_A39_A38.pdb
QB_A39_A38.prmtop
QB_A39_A38_sys.xml
run.bat
run.sh
09:52:30 (27868): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:52:30 (27868): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\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
12:21:37 (27868): C:/Windows/system32/cmd.exe exited; CPU time 9309.078125
12:21:37 (27868): app exit status: 0x16
12:21:37 (27868): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 161747433 bytes.
Dumping objects ->
{3835304} normal block at 0x000001B250C0ABE0, 64 bytes long.
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{3835293} normal block at 0x000001B24EDE59B0, 48 bytes long.
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{3835282} normal block at 0x000001B24EDE56A0, 48 bytes long.
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{3835271} normal block at 0x000001B24EDE5710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001B24EDE5860, 48 bytes long.
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{3835229} normal block at 0x000001B250C0BA60, 64 bytes long.
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{3835218} normal block at 0x000001B24EE0A260, 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) : {3835215} normal block at 0x000001B24EDDD550, 8 bytes long.
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{3834590} normal block at 0x000001B24EE0A170, 180 bytes long.
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{3833957} normal block at 0x000001B24EDDE4A0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B24EDD0F50, 260 bytes long.
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{295} normal block at 0x000001B24EDD1F90, 80 bytes long.
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{294} normal block at 0x000001B24EDE62F0, 16 bytes long.
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{293} normal block at 0x000001B24EDE6160, 16 bytes long.
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{292} normal block at 0x000001B24EDE05C0, 32 bytes long.
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{291} normal block at 0x000001B24EDE6930, 16 bytes long.
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{290} normal block at 0x000001B24EDE5F80, 16 bytes long.
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{289} normal block at 0x000001B24EDE6570, 16 bytes long.
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{288} normal block at 0x000001B24EDE68E0, 16 bytes long.
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{287} normal block at 0x000001B24EDE57F0, 48 bytes long.
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{286} normal block at 0x000001B24EDE69D0, 16 bytes long.
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{285} normal block at 0x000001B24EDDFD80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B24EDE6610, 16 bytes long.
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{282} normal block at 0x000001B24EDE61B0, 16 bytes long.
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{281} normal block at 0x000001B24EDE64D0, 16 bytes long.
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{280} normal block at 0x000001B24EDE6C50, 16 bytes long.
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{279} normal block at 0x000001B24EDE6750, 16 bytes long.
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{278} normal block at 0x000001B24EDE6A20, 16 bytes long.
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{277} normal block at 0x000001B24EDE00E0, 32 bytes long.
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{276} normal block at 0x000001B24EDE6890, 16 bytes long.
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{275} normal block at 0x000001B24EDCC760, 320 bytes long.
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{274} normal block at 0x000001B24EDE6C00, 16 bytes long.
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{273} normal block at 0x000001B24EDE6070, 16 bytes long.
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{272} normal block at 0x000001B24EDE02C0, 32 bytes long.
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{271} normal block at 0x000001B24EDE6480, 16 bytes long.
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{270} normal block at 0x000001B24EDE0200, 32 bytes long.
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{269} normal block at 0x000001B24EDE6BB0, 16 bytes long.
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{268} normal block at 0x000001B24EDE6DE0, 16 bytes long.
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{267} normal block at 0x000001B24EDE6B10, 16 bytes long.
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{266} normal block at 0x000001B24EDE6AC0, 16 bytes long.
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{265} normal block at 0x000001B24EDE5FD0, 16 bytes long.
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{264} normal block at 0x000001B24EDE6840, 16 bytes long.
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{262} normal block at 0x000001B24EDE6200, 16 bytes long.
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{261} normal block at 0x000001B24EDE58D0, 40 bytes long.
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{260} normal block at 0x000001B24EDE67F0, 16 bytes long.
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{259} normal block at 0x000001B24EDE6A70, 16 bytes long.
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{258} normal block at 0x000001B24EDE0560, 32 bytes long.
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{257} normal block at 0x000001B24EDE6430, 16 bytes long.
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{256} normal block at 0x000001B24EDE6EF0, 992 bytes long.
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{92} normal block at 0x000001B24EDDFFC0, 32 bytes long.
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{91} normal block at 0x000001B24EDDD8C0, 16 bytes long.
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{90} normal block at 0x000001B24EDCF0F0, 40 bytes long.
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{69} normal block at 0x000001B24EDDDE60, 16 bytes long.
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{68} normal block at 0x000001B24EDDE130, 16 bytes long.
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{67} normal block at 0x000001B24EDDD6E0, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B24EDDDFF0, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B24EDDDA00, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B24EDDDE10, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B24EDDE090, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B24EDDDD20, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B24EDDD690, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B24EDDDCD0, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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