Task 38645157

Name shp2_A01_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5374_5
Workunit 31589591
Created 13 May 2026, 14:12:35 UTC
Sent 13 May 2026, 14:12:39 UTC
Report deadline 18 May 2026, 14:12:39 UTC
Received 13 May 2026, 16:26:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 596137
Run time 2 hours 10 min 41 sec
CPU time 2 hours 7 min 24 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,672.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 856.19 MB
Peak swap size 4.12 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:16:35 (809240): wrapper (7.9.26016): starting
16:16:35 (809240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
16:16:37 (809240): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:16:37 (809240): 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
18:25:48 (809240): C:/Windows/system32/cmd.exe exited; CPU time 7644.031250
18:25:48 (809240): app exit status: 0x16
18:25:48 (809240): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 89864955 bytes.
Dumping objects ->
{3835186} normal block at 0x0000012B64BF3400, 48 bytes long.
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{3835175} normal block at 0x0000012B64BF2980, 48 bytes long.
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{3835164} normal block at 0x0000012B64BF35C0, 48 bytes long.
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{3835153} normal block at 0x0000012B64BF2D70, 48 bytes long.
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{3835142} normal block at 0x0000012B62FFCFE0, 48 bytes long.
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{3835111} normal block at 0x0000012B64ADD060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835098} normal block at 0x0000012B62FF8950, 8 bytes long.
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{3833953} normal block at 0x0000012B62FF8810, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000012B63002BA0, 260 bytes long.
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{293} normal block at 0x0000012B62FE8DC0, 80 bytes long.
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{292} normal block at 0x0000012B630040E0, 16 bytes long.
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{291} normal block at 0x0000012B63004040, 16 bytes long.
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{290} normal block at 0x0000012B62FFE290, 32 bytes long.
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{289} normal block at 0x0000012B63003EB0, 16 bytes long.
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{288} normal block at 0x0000012B630043B0, 16 bytes long.
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{287} normal block at 0x0000012B63004400, 16 bytes long.
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{286} normal block at 0x0000012B63004630, 16 bytes long.
 Data: < M c+           > 10 4D 00 63 2B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012B62FFCB10, 48 bytes long.
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{284} normal block at 0x0000012B63003E60, 16 bytes long.
 Data: <8&#221; b+           > 38 DD FF 62 2B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012B62FFEBF0, 32 bytes long.
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{282} normal block at 0x0000012B63003BE0, 16 bytes long.
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{280} normal block at 0x0000012B63004310, 16 bytes long.
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{279} normal block at 0x0000012B63003FF0, 16 bytes long.
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{278} normal block at 0x0000012B63003B90, 16 bytes long.
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{277} normal block at 0x0000012B63004360, 16 bytes long.
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{276} normal block at 0x0000012B630044A0, 16 bytes long.
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{275} normal block at 0x0000012B62FFE530, 32 bytes long.
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{274} normal block at 0x0000012B63004090, 16 bytes long.
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{273} normal block at 0x0000012B62FFDC20, 320 bytes long.
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{272} normal block at 0x0000012B63003B40, 16 bytes long.
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{271} normal block at 0x0000012B63003AF0, 16 bytes long.
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{270} normal block at 0x0000012B62FFE650, 32 bytes long.
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{269} normal block at 0x0000012B63003FA0, 16 bytes long.
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{268} normal block at 0x0000012B62FFDFF0, 32 bytes long.
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{267} normal block at 0x0000012B630045E0, 16 bytes long.
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{266} normal block at 0x0000012B63004720, 16 bytes long.
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{265} normal block at 0x0000012B63003E10, 16 bytes long.
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{264} normal block at 0x0000012B63004A40, 16 bytes long.
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{263} normal block at 0x0000012B630049F0, 16 bytes long.
 Data: <HK c+           > 48 4B 00 63 2B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012B63004450, 16 bytes long.
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{260} normal block at 0x0000012B63004590, 16 bytes long.
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{259} normal block at 0x0000012B62FFCD40, 40 bytes long.
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{258} normal block at 0x0000012B63003D70, 16 bytes long.
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{257} normal block at 0x0000012B630049A0, 16 bytes long.
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{256} normal block at 0x0000012B62FFE230, 32 bytes long.
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{255} normal block at 0x0000012B63004950, 16 bytes long.
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{254} normal block at 0x0000012B63004AB0, 992 bytes long.
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{90} normal block at 0x0000012B62FFED70, 32 bytes long.
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{89} normal block at 0x0000012B62FF7E10, 16 bytes long.
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{88} normal block at 0x0000012B62FFD050, 40 bytes long.
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{67} normal block at 0x0000012B62FF8720, 16 bytes long.
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{66} normal block at 0x0000012B62FF89F0, 16 bytes long.
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{65} normal block at 0x0000012B62FF8400, 16 bytes long.
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{64} normal block at 0x0000012B62FF82C0, 16 bytes long.
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{63} normal block at 0x0000012B62FF84F0, 16 bytes long.
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{62} normal block at 0x0000012B62FF81D0, 16 bytes long.
 Data: <0 &#159;#&#246;           > 30 04 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012B62FF7F00, 16 bytes long.
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{60} normal block at 0x0000012B62FF8360, 16 bytes long.
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{59} normal block at 0x0000012B62FF7EB0, 16 bytes long.
 Data: <p &#159;#&#246;           > 70 04 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012B62FF7C80, 16 bytes long.
 Data: < &#192;&#157;#&#246;           > 18 C0 9D 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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