Task 38631118

Name cdk8_A16_A31_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9456_4
Workunit 31577310
Created 25 Apr 2026, 19:37:44 UTC
Sent 25 Apr 2026, 19:37:52 UTC
Report deadline 30 Apr 2026, 19:37:52 UTC
Received 25 Apr 2026, 23:26:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 632144
Run time 8 min 43 sec
CPU time 7 min 53 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 784.90 MB
Peak swap size 7.10 GB
Peak disk usage 2.82 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:16:50 (92660): wrapper (7.9.26016): starting
16:16:50 (92660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
16:16:51 (92660): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:16:51 (92660): 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
16:24:53 (92660): C:/Windows/system32/cmd.exe exited; CPU time 473.812500
16:24:53 (92660): app exit status: 0x16
16:24:53 (92660): 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: 12858733 bytes.
Dumping objects ->
{3835628} normal block at 0x00000156503B5170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x00000156503B4CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001564E665E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001564E666390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001564E666240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x0000015650326210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001565033F7F0, 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) : {3835539} normal block at 0x000001564E65BD20, 8 bytes long.
 Data: <  &#168;NV   > 00 00 A8 4E 56 01 00 00 
{3834728} normal block at 0x000001565033F690, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001564E65B730, 8 bytes long.
 Data: <&#176;U8PV   > B0 55 38 50 56 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001564E6524B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001564E64FA30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001564E666C90, 16 bytes long.
 Data: <&#248;wfNV           > F8 77 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001564E666650, 16 bytes long.
 Data: <&#208;wfNV           > D0 77 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001564E660740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001564E6671E0, 16 bytes long.
 Data: <&#168;wfNV           > A8 77 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001564E666C40, 16 bytes long.
 Data: < wfNV           > 80 77 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001564E666D30, 16 bytes long.
 Data: <XwfNV           > 58 77 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001564E666510, 16 bytes long.
 Data: <0wfNV           > 30 77 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001564E666400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001564E6670A0, 16 bytes long.
 Data: <  eNV           > 18 05 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001564E6600E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001564E666BF0, 16 bytes long.
 Data: <&#240; eNV           > F0 04 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001564E6672D0, 16 bytes long.
 Data: <&#200; eNV           > C8 04 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001564E667410, 16 bytes long.
 Data: <&#160; eNV           > A0 04 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001564E667050, 16 bytes long.
 Data: <x eNV           > 78 04 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001564E666FB0, 16 bytes long.
 Data: <P eNV           > 50 04 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001564E667370, 16 bytes long.
 Data: <( eNV           > 28 04 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001564E6609E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001564E6667E0, 16 bytes long.
 Data: <  eNV           > 00 04 65 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001564E650400, 320 bytes long.
 Data: <&#224;gfNV   &#224;	fNV   > E0 67 66 4E 56 01 00 00 E0 09 66 4E 56 01 00 00 
{279} normal block at 0x000001564E667230, 16 bytes long.
 Data: < wfNV           > 10 77 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001564E667000, 16 bytes long.
 Data: <&#232;vfNV           > E8 76 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001564E6606E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001564E6673C0, 16 bytes long.
 Data: <&#192;vfNV           > C0 76 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001564E660620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001564E666B00, 16 bytes long.
 Data: < vfNV           > 08 76 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001564E666880, 16 bytes long.
 Data: <&#224;ufNV           > E0 75 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001564E667190, 16 bytes long.
 Data: <&#184;ufNV           > B8 75 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001564E666740, 16 bytes long.
 Data: < ufNV           > 90 75 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001564E667140, 16 bytes long.
 Data: <hufNV           > 68 75 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001564E666BA0, 16 bytes long.
 Data: <@ufNV           > 40 75 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001564E6666F0, 16 bytes long.
 Data: <&#224;]fNV           > E0 5D 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001564E665DE0, 40 bytes long.
 Data: <&#240;ffNV    b2PV   > F0 66 66 4E 56 01 00 00 10 62 32 50 56 01 00 00 
{265} normal block at 0x000001564E6666A0, 16 bytes long.
 Data: < ufNV           > 20 75 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001564E666F60, 16 bytes long.
 Data: <&#248;tfNV           > F8 74 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001564E6605C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001564E6670F0, 16 bytes long.
 Data: <&#208;tfNV           > D0 74 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001564E6674D0, 992 bytes long.
 Data: <&#240;pfNV   &#192; fNV   > F0 70 66 4E 56 01 00 00 C0 05 66 4E 56 01 00 00 
{97} normal block at 0x000001564E660200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001564E65B050, 16 bytes long.
 Data: <&#176;bfNV           > B0 62 66 4E 56 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001564E6662B0, 40 bytes long.
 Data: <P&#176;eNV     fNV   > 50 B0 65 4E 56 01 00 00 00 02 66 4E 56 01 00 00 
{74} normal block at 0x000001564E65B690, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001564E65B280, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001564E65B5A0, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001564E65B550, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001564E65BBE0, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001564E65B5F0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001564E65B0A0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001564E65B230, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001564E65BA00, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001564E65B4B0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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