Task 38644835

Name shp2_A20_A10_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9295_8
Workunit 31589695
Created 9 May 2026, 23:54:42 UTC
Sent 9 May 2026, 23:54:44 UTC
Report deadline 14 May 2026, 23:54:44 UTC
Received 10 May 2026, 0:08:49 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 506550
Run time 5 min 54 sec
CPU time 4 min 15 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.18 MB
Peak swap size 13.32 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:02:36 (7656): wrapper (7.9.26016): starting
17:02:36 (7656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
17:02:40 (7656): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:02:40 (7656): 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\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\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\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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\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
17:07:21 (7656): C:/Windows/system32/cmd.exe exited; CPU time 255.078125
17:07:21 (7656): app exit status: 0x16
17:07:21 (7656): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 3371169 bytes.
Dumping objects ->
{3835320} normal block at 0x000001FA093CAEE0, 48 bytes long.
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{3835309} normal block at 0x000001FA093CAE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001FA093CA930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001FA093A4FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001FA093A4BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001FA0B1377B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001FA0B060110, 155 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) : {3835231} normal block at 0x000001FA0939AE70, 8 bytes long.
 Data: <  4	&#250;   > 00 00 34 09 FA 01 00 00 
{3834583} normal block at 0x000001FA0B0601F0, 155 bytes long.
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{3833959} normal block at 0x000001FA0939B000, 8 bytes long.
 Data: <&#240;F  &#250;   > F0 46 19 0B FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FA093A1320, 260 bytes long.
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{296} normal block at 0x000001FA093966F0, 80 bytes long.
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{295} normal block at 0x000001FA093A5B20, 16 bytes long.
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{294} normal block at 0x000001FA093A6390, 16 bytes long.
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{293} normal block at 0x000001FA0939EE40, 32 bytes long.
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{292} normal block at 0x000001FA093A68E0, 16 bytes long.
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{291} normal block at 0x000001FA093A5AD0, 16 bytes long.
 Data: < l:	&#250;           > 00 6C 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA093A6570, 16 bytes long.
 Data: <&#216;k:	&#250;           > D8 6B 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FA093A65C0, 16 bytes long.
 Data: <&#176;k:	&#250;           > B0 6B 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA093A4A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FA093A5DA0, 16 bytes long.
 Data: <xV:	&#250;           > 78 56 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FA0939E600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FA093A6520, 16 bytes long.
 Data: <PV:	&#250;           > 50 56 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA093A62F0, 16 bytes long.
 Data: <(V:	&#250;           > 28 56 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FA093A61B0, 16 bytes long.
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{281} normal block at 0x000001FA093A5D50, 16 bytes long.
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{280} normal block at 0x000001FA093A6840, 16 bytes long.
 Data: <&#176;U:	&#250;           > B0 55 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FA093A5E90, 16 bytes long.
 Data: < U:	&#250;           > 88 55 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA0939E8A0, 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 0x000001FA093A6340, 16 bytes long.
 Data: <`U:	&#250;           > 60 55 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FA093A5560, 320 bytes long.
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{275} normal block at 0x000001FA093A5E40, 16 bytes long.
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{274} normal block at 0x000001FA093A5CB0, 16 bytes long.
 Data: <hk:	&#250;           > 68 6B 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA0939E780, 32 bytes long.
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{272} normal block at 0x000001FA093A64D0, 16 bytes long.
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{271} normal block at 0x000001FA0939E3C0, 32 bytes long.
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{270} normal block at 0x000001FA093A63E0, 16 bytes long.
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{269} normal block at 0x000001FA093A6480, 16 bytes long.
 Data: <`j:	&#250;           > 60 6A 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA093A6430, 16 bytes long.
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{267} normal block at 0x000001FA093A62A0, 16 bytes long.
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{266} normal block at 0x000001FA093A5B70, 16 bytes long.
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{265} normal block at 0x000001FA093A5F30, 16 bytes long.
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{263} normal block at 0x000001FA093A6250, 16 bytes long.
 Data: < M:	&#250;           > 90 4D 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FA093A4D90, 40 bytes long.
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{261} normal block at 0x000001FA093A5A30, 16 bytes long.
 Data: <&#160;i:	&#250;           > A0 69 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FA093A59E0, 16 bytes long.
 Data: <xi:	&#250;           > 78 69 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FA0939E300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FA093A66B0, 16 bytes long.
 Data: <Pi:	&#250;           > 50 69 3A 09 FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FA093A6950, 992 bytes long.
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{93} normal block at 0x000001FA0939F0E0, 32 bytes long.
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{92} normal block at 0x000001FA0939A9C0, 16 bytes long.
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{91} normal block at 0x000001FA093A4F50, 40 bytes long.
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{70} normal block at 0x000001FA0939B050, 16 bytes long.
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{69} normal block at 0x000001FA0939AAB0, 16 bytes long.
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{68} normal block at 0x000001FA0939B500, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FA0939B140, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FA0939A970, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FA0939ABA0, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FA0939AE20, 16 bytes long.
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{63} normal block at 0x000001FA0939AA60, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FA0939A830, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FA0939B3C0, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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