Task 38644407

Name shp2_A14_A09_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND7474_0
Workunit 31590013
Created 8 May 2026, 15:28:23 UTC
Sent 8 May 2026, 15:28:30 UTC
Report deadline 13 May 2026, 15:28:30 UTC
Received 9 May 2026, 4:29:47 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628467
Run time 8 hours 57 min 8 sec
CPU time 8 hours 44 min 53 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,212.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 908.28 MB
Peak swap size 13.19 GB
Peak disk usage 3.19 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:20:10 (14804): wrapper (7.9.26016): starting
12:20:10 (14804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
12:20:16 (14804): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:20:16 (14804): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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
21:29:03 (14804): C:/Windows/system32/cmd.exe exited; CPU time 31493.593750
21:29:03 (14804): app exit status: 0x16
21:29:03 (14804): 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: 394839615 bytes.
Dumping objects ->
{3835310} normal block at 0x0000020D1E1BBF60, 48 bytes long.
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{3835299} normal block at 0x0000020D1C4A7C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000020D1C4A7B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000020D1C4A7B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000020D1C4A7D40, 48 bytes long.
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{3835235} normal block at 0x0000020D1E217EE0, 64 bytes long.
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{3835224} normal block at 0x0000020D1E230DD0, 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) : {3835221} normal block at 0x0000020D1C4A8300, 8 bytes long.
 Data: <  @     > 00 00 40 1C 0D 02 00 00 
{3834573} normal block at 0x0000020D1E230D20, 102 bytes long.
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{3833959} normal block at 0x0000020D1C4A82B0, 8 bytes long.
 Data: <&#160;&#226;W     > A0 E2 57 1C 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020D1C4A0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020D1C499660, 80 bytes long.
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{295} normal block at 0x0000020D1C4A6E80, 16 bytes long.
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{294} normal block at 0x0000020D1C4A7150, 16 bytes long.
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{293} normal block at 0x0000020D1C4A2CF0, 32 bytes long.
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{292} normal block at 0x0000020D1C4A7560, 16 bytes long.
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{291} normal block at 0x0000020D1C4A7510, 16 bytes long.
 Data: <&#192; J             > C0 88 4A 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D1C4A7380, 16 bytes long.
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{289} normal block at 0x0000020D1C4A72E0, 16 bytes long.
 Data: <p J             > 70 88 4A 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D1C4A7CD0, 48 bytes long.
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{287} normal block at 0x0000020D1C4A7290, 16 bytes long.
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{286} normal block at 0x0000020D1C4A21B0, 32 bytes long.
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{285} normal block at 0x0000020D1C4A7470, 16 bytes long.
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{283} normal block at 0x0000020D1C4A6F70, 16 bytes long.
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{282} normal block at 0x0000020D1C4A7240, 16 bytes long.
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{281} normal block at 0x0000020D1C4A7330, 16 bytes long.
 Data: <( I             > 28 07 49 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D1C4A81C0, 16 bytes long.
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{279} normal block at 0x0000020D1C4A7F90, 16 bytes long.
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{278} normal block at 0x0000020D1C4A2390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020D1C4A7EF0, 16 bytes long.
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{276} normal block at 0x0000020D1C4906B0, 320 bytes long.
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{275} normal block at 0x0000020D1C4A7EA0, 16 bytes long.
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{274} normal block at 0x0000020D1C4A8170, 16 bytes long.
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{273} normal block at 0x0000020D1C4A24B0, 32 bytes long.
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{272} normal block at 0x0000020D1C4A80D0, 16 bytes long.
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{271} normal block at 0x0000020D1C4A26F0, 32 bytes long.
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{270} normal block at 0x0000020D1C4A7E50, 16 bytes long.
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{269} normal block at 0x0000020D1C4A7FE0, 16 bytes long.
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{268} normal block at 0x0000020D1C4A8530, 16 bytes long.
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{267} normal block at 0x0000020D1C4A8080, 16 bytes long.
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{266} normal block at 0x0000020D1C4A8260, 16 bytes long.
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{265} normal block at 0x0000020D1C4A83F0, 16 bytes long.
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{263} normal block at 0x0000020D1C4A84E0, 16 bytes long.
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{262} normal block at 0x0000020D1C4A7950, 40 bytes long.
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{261} normal block at 0x0000020D1C4A83A0, 16 bytes long.
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{260} normal block at 0x0000020D1C4A8120, 16 bytes long.
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{259} normal block at 0x0000020D1C4A20F0, 32 bytes long.
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{258} normal block at 0x0000020D1C4A8030, 16 bytes long.
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{257} normal block at 0x0000020D1C4A8610, 992 bytes long.
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{93} normal block at 0x0000020D1C4A27B0, 32 bytes long.
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{92} normal block at 0x0000020D1C4A1770, 16 bytes long.
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{91} normal block at 0x0000020D1C490CD0, 40 bytes long.
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{70} normal block at 0x0000020D1C4A19F0, 16 bytes long.
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{69} normal block at 0x0000020D1C4A1C70, 16 bytes long.
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{68} normal block at 0x0000020D1C4A1D10, 16 bytes long.
 Data: <&#248;Wo&#180;&#246;           > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020D1C4A19A0, 16 bytes long.
 Data: <&#216;Wo&#180;&#246;           > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020D1C4A1C20, 16 bytes long.
 Data: <P o&#180;&#246;           > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020D1C4A1680, 16 bytes long.
 Data: <0 o&#180;&#246;           > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D1C4A1810, 16 bytes long.
 Data: <&#224; o&#180;&#246;           > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D1C4A1B80, 16 bytes long.
 Data: <  o&#180;&#246;           > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D1C4A1AE0, 16 bytes long.
 Data: <p o&#180;&#246;           > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D1C4A1950, 16 bytes long.
 Data: < &#192;m&#180;&#246;           > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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