Task 38623619

Name TYK2_A08_A14_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND0990_0
Workunit 31574203
Created 21 Apr 2026, 17:58:16 UTC
Sent 21 Apr 2026, 17:58:22 UTC
Report deadline 26 Apr 2026, 17:58:22 UTC
Received 22 Apr 2026, 0:43:39 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 629577
Run time 1 hours 26 min 43 sec
CPU time 1 hours 24 min 16 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.50 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 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>
19:16:07 (64340): wrapper (7.9.26016): starting
19:16:07 (64340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
19:16:08 (64340): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:16:08 (64340): 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
20:42:09 (64340): C:/Windows/system32/cmd.exe exited; CPU time 5056.906250
20:42:09 (64340): app exit status: 0x16
20:42:09 (64340): 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: 112158777 bytes.
Dumping objects ->
{3835547} normal block at 0x00000171EC00D500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000171EA435B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000171EA435AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000171EA435920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000171EA435680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000171EC056E40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000171EC06EED0, 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) : {3835458} normal block at 0x00000171EA42E3D0, 8 bytes long.
 Data: <  &#131;&#234;q   > 00 00 83 EA 71 01 00 00 
{3834685} normal block at 0x00000171EC06FBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000171EA42DC50, 8 bytes long.
 Data: < F &#236;q   > 20 46 0E EC 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000171EA420CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000171EA422B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000171EA436F60, 16 bytes long.
 Data: <HsC&#234;q           > 48 73 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000171EA4366A0, 16 bytes long.
 Data: < sC&#234;q           > 20 73 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000171EA4306D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000171EA436380, 16 bytes long.
 Data: <&#248;rC&#234;q           > F8 72 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000171EA436CE0, 16 bytes long.
 Data: <&#208;rC&#234;q           > D0 72 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000171EA436BF0, 16 bytes long.
 Data: <&#168;rC&#234;q           > A8 72 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000171EA436EC0, 16 bytes long.
 Data: < rC&#234;q           > 80 72 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000171EA4354C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000171EA436B50, 16 bytes long.
 Data: <x B&#234;q           > 78 02 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171EA42FC50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000171EA436830, 16 bytes long.
 Data: <P B&#234;q           > 50 02 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000171EA436330, 16 bytes long.
 Data: <( B&#234;q           > 28 02 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000171EA436790, 16 bytes long.
 Data: <  B&#234;q           > 00 02 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000171EA436240, 16 bytes long.
 Data: <&#216; B&#234;q           > D8 01 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000171EA436600, 16 bytes long.
 Data: <&#176; B&#234;q           > B0 01 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171EA4362E0, 16 bytes long.
 Data: <  B&#234;q           > 88 01 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000171EA42FEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000171EA436E20, 16 bytes long.
 Data: <` B&#234;q           > 60 01 42 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000171EA420160, 320 bytes long.
 Data: < nC&#234;q   &#240;&#254;B&#234;q   > 20 6E 43 EA 71 01 00 00 F0 FE 42 EA 71 01 00 00 
{277} normal block at 0x00000171EA436740, 16 bytes long.
 Data: <`rC&#234;q           > 60 72 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000171EA436C90, 16 bytes long.
 Data: <8rC&#234;q           > 38 72 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000171EA4302B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000171EA436470, 16 bytes long.
 Data: < rC&#234;q           > 10 72 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000171EA430A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000171EA436060, 16 bytes long.
 Data: <XqC&#234;q           > 58 71 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000171EA436290, 16 bytes long.
 Data: <0qC&#234;q           > 30 71 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000171EA4361F0, 16 bytes long.
 Data: < qC&#234;q           > 08 71 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000171EA436E70, 16 bytes long.
 Data: <&#224;pC&#234;q           > E0 70 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000171EA4369C0, 16 bytes long.
 Data: <&#184;pC&#234;q           > B8 70 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171EA436B00, 16 bytes long.
 Data: < pC&#234;q           > 90 70 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000171EA4363D0, 16 bytes long.
 Data: <&#240;VC&#234;q           > F0 56 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000171EA4356F0, 40 bytes long.
 Data: <&#208;cC&#234;q   @n &#236;q   > D0 63 43 EA 71 01 00 00 40 6E 05 EC 71 01 00 00 
{263} normal block at 0x00000171EA4361A0, 16 bytes long.
 Data: <ppC&#234;q           > 70 70 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000171EA4368D0, 16 bytes long.
 Data: <HpC&#234;q           > 48 70 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000171EA4305B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000171EA436AB0, 16 bytes long.
 Data: < pC&#234;q           > 20 70 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000171EA437020, 992 bytes long.
 Data: <&#176;jC&#234;q   &#176; C&#234;q   > B0 6A 43 EA 71 01 00 00 B0 05 43 EA 71 01 00 00 
{95} normal block at 0x00000171EA42FBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000171EA42E150, 16 bytes long.
 Data: <pZC&#234;q           > 70 5A 43 EA 71 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000171EA435A70, 40 bytes long.
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{72} normal block at 0x00000171EA42E380, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000171EA42D9D0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000171EA42E740, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000171EA42E6F0, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000171EA42DD90, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000171EA42E650, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000171EA42E4C0, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000171EA42DCA0, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000171EA42E600, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000171EA42DA70, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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