Task 38626271

Name p38_2_A05_A24_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND0698_0
Workunit 31576378
Created 24 Apr 2026, 9:07:09 UTC
Sent 24 Apr 2026, 9:36:47 UTC
Report deadline 29 Apr 2026, 9:36:47 UTC
Received 25 Apr 2026, 5:25:43 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 549134
Run time 3 hours 14 min 23 sec
CPU time 3 hours 9 min 47 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 53,152.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.09 MB
Peak swap size 6.95 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:10:57 (40912): wrapper (7.9.26016): starting
21:10:57 (40912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
21:11:08 (40912): Library/usr/bin/tar.exe exited; CPU time 0.281250
21:11:08 (40912): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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
00:24:30 (40912): C:/Windows/system32/cmd.exe exited; CPU time 11387.515625
00:24:30 (40912): app exit status: 0x16
00:24:30 (40912): 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: 229830029 bytes.
Dumping objects ->
{3835313} normal block at 0x000001BC7F686AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001BC7F6869C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001BC7F686FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x000001BC7F686DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001BC7F686CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x000001BC7FE34C20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001BC7FE4EA90, 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) : {3835224} normal block at 0x000001BC7F6572F0, 8 bytes long.
 Data: <  b &#188;   > 00 00 62 7F BC 01 00 00 
{3834581} normal block at 0x000001BC7FE4E0F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001BC7F657A70, 8 bytes long.
 Data: < M&#233; &#188;   > 20 4D E9 7F BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001BC7F660DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BC7F6462C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001BC7F661EE0, 16 bytes long.
 Data: < Cf &#188;           > 98 43 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BC7F661DF0, 16 bytes long.
 Data: <pCf &#188;           > 70 43 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BC7F65BC40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001BC7F661D50, 16 bytes long.
 Data: <HCf &#188;           > 48 43 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BC7F661E40, 16 bytes long.
 Data: < Cf &#188;           > 20 43 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BC7F661C60, 16 bytes long.
 Data: <&#248;Bf &#188;           > F8 42 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BC7F661E90, 16 bytes long.
 Data: <&#208;Bf &#188;           > D0 42 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BC7F65E330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001BC7F661F30, 16 bytes long.
 Data: <Xbd &#188;           > 58 62 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BC7F65C900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001BC7F6620C0, 16 bytes long.
 Data: <0bd &#188;           > 30 62 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BC7F661DA0, 16 bytes long.
 Data: < bd &#188;           > 08 62 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BC7F661F80, 16 bytes long.
 Data: <&#224;ad &#188;           > E0 61 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BC7F661FD0, 16 bytes long.
 Data: <&#184;ad &#188;           > B8 61 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BC7F661C10, 16 bytes long.
 Data: < ad &#188;           > 90 61 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BC7F662A20, 16 bytes long.
 Data: <had &#188;           > 68 61 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BC7F65BBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001BC7F662B10, 16 bytes long.
 Data: <@ad &#188;           > 40 61 64 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BC7F646140, 320 bytes long.
 Data: < +f &#188;   &#224;&#187;e &#188;   > 10 2B 66 7F BC 01 00 00 E0 BB 65 7F BC 01 00 00 
{273} normal block at 0x000001BC7F662750, 16 bytes long.
 Data: <&#176;Bf &#188;           > B0 42 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BC7F662930, 16 bytes long.
 Data: < Bf &#188;           > 88 42 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BC7F65C420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001BC7F6623E0, 16 bytes long.
 Data: <`Bf &#188;           > 60 42 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BC7F65C600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001BC7F6628E0, 16 bytes long.
 Data: <&#168;Af &#188;           > A8 41 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BC7F662890, 16 bytes long.
 Data: < Af &#188;           > 80 41 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BC7F662020, 16 bytes long.
 Data: <XAf &#188;           > 58 41 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BC7F661BC0, 16 bytes long.
 Data: <0Af &#188;           > 30 41 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BC7F6627A0, 16 bytes long.
 Data: < Af &#188;           > 08 41 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BC7F662AC0, 16 bytes long.
 Data: <&#224;@f &#188;           > E0 40 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BC7F661D00, 16 bytes long.
 Data: <&#192;&#226;e &#188;           > C0 E2 65 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BC7F65E2C0, 40 bytes long.
 Data: <  f &#188;    L&#227; &#188;   > 00 1D 66 7F BC 01 00 00 20 4C E3 7F BC 01 00 00 
{259} normal block at 0x000001BC7F662980, 16 bytes long.
 Data: <&#192;@f &#188;           > C0 40 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BC7F662480, 16 bytes long.
 Data: < @f &#188;           > 98 40 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BC7F65C960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001BC7F662840, 16 bytes long.
 Data: <p@f &#188;           > 70 40 66 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BC7F664070, 992 bytes long.
 Data: <@(f &#188;   `&#201;e &#188;   > 40 28 66 7F BC 01 00 00 60 C9 65 7F BC 01 00 00 
{91} normal block at 0x000001BC7F65BB20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001BC7F6577F0, 16 bytes long.
 Data: <&#208;&#229;e &#188;           > D0 E5 65 7F BC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001BC7F65E5D0, 40 bytes long.
 Data: <&#240;we &#188;    &#187;e &#188;   > F0 77 65 7F BC 01 00 00 20 BB 65 7F BC 01 00 00 
{68} normal block at 0x000001BC7F657700, 16 bytes long.
 Data: < &#234;ac&#246;           > 80 EA 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BC7F6574D0, 16 bytes long.
 Data: <@&#233;ac&#246;           > 40 E9 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BC7F657660, 16 bytes long.
 Data: <&#248;W^c&#246;           > F8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BC7F6572A0, 16 bytes long.
 Data: <&#216;W^c&#246;           > D8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BC7F657430, 16 bytes long.
 Data: <P ^c&#246;           > 50 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BC7F657610, 16 bytes long.
 Data: <0 ^c&#246;           > 30 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BC7F657750, 16 bytes long.
 Data: <&#224; ^c&#246;           > E0 02 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BC7F656F30, 16 bytes long.
 Data: <  ^c&#246;           > 10 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BC7F6579D0, 16 bytes long.
 Data: <p ^c&#246;           > 70 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BC7F656E90, 16 bytes long.
 Data: < &#192;\c&#246;           > 18 C0 5C 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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