Task 38645106

Name shp2_A04_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0890_7
Workunit 31589605
Created 12 May 2026, 20:47:51 UTC
Sent 12 May 2026, 20:47:55 UTC
Report deadline 17 May 2026, 20:47:55 UTC
Received 13 May 2026, 6:11:57 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 619022
Run time 4 hours 50 min 53 sec
CPU time 4 hours 40 min 22 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,334.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,021.67 MB
Peak swap size 7.71 GB
Peak disk usage 4.23 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>
15:43:19 (1704): wrapper (7.9.26016): starting
15:43:19 (1704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
15:43:24 (1704): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:43:24 (1704): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835221} normal block at 0x000001D19377A280, 8 bytes long.
 Data: <        > 00 00 C8 93 D1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001D1953EE470, 1080 bytes long.
 Data: <<               > 3C 0F 00 00 CD CD CD CD 80 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D193780920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:24:00 (2096): wrapper (7.9.26016): starting
18:24:00 (2096): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\4\tmp already exists.
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
23:09:54 (2096): C:/Windows/system32/cmd.exe exited; CPU time 16822.437500
23:09:54 (2096): app exit status: 0x16
23:09:54 (2096): 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: 195766750 bytes.
Dumping objects ->
{3849995} normal block at 0x0000021DFF775000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849984} normal block at 0x0000021DFD9D4740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849973} normal block at 0x0000021DFD9D4E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849962} normal block at 0x0000021DFD9D4D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849951} normal block at 0x0000021DFD9D4C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849920} normal block at 0x0000021DFF715740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849909} normal block at 0x0000021DFF72E9D0, 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) : {3849906} normal block at 0x0000021DFD9CAD60, 8 bytes long.
 Data: <  &#235;&#253;    > 00 00 EB FD 1D 02 00 00 
{3849258} normal block at 0x0000021DFF72F0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848644} normal block at 0x0000021DFD9CA360, 8 bytes long.
 Data: <&#192;Zz&#255;    > C0 5A 7A FF 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021DFD9D1220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021DFD9C6430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000021DFD9D5760, 16 bytes long.
 Data: <&#232;g &#253;            > E8 67 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021DFD9D58A0, 16 bytes long.
 Data: <&#192;g &#253;            > C0 67 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021DFD9CFE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000021DFD9D5A80, 16 bytes long.
 Data: < g &#253;            > 98 67 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021DFD9D5C60, 16 bytes long.
 Data: <pg &#253;            > 70 67 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021DFD9D60C0, 16 bytes long.
 Data: <Hg &#253;            > 48 67 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021DFD9D5B70, 16 bytes long.
 Data: < g &#253;            > 20 67 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021DFD9D47B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000021DFD9D57B0, 16 bytes long.
 Data: <&#216; &#156;&#253;            > D8 90 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021DFD9CF870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000021DFD9D5C10, 16 bytes long.
 Data: <&#176; &#156;&#253;            > B0 90 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021DFD9D5FD0, 16 bytes long.
 Data: <  &#156;&#253;            > 88 90 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021DFD9D5F30, 16 bytes long.
 Data: <` &#156;&#253;            > 60 90 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021DFD9D5A30, 16 bytes long.
 Data: <8 &#156;&#253;            > 38 90 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021DFD9D5D00, 16 bytes long.
 Data: <  &#156;&#253;            > 10 90 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021DFD9D5990, 16 bytes long.
 Data: <&#232; &#156;&#253;            > E8 8F 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021DFD9D0050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000021DFD9D5800, 16 bytes long.
 Data: <&#192; &#156;&#253;            > C0 8F 9C FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021DFD9C8FC0, 320 bytes long.
 Data: < X &#253;    P  &#253;    > 00 58 9D FD 1D 02 00 00 50 00 9D FD 1D 02 00 00 
{276} normal block at 0x0000021DFD9D5F80, 16 bytes long.
 Data: < g &#253;            > 00 67 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021DFD9D53A0, 16 bytes long.
 Data: <&#216;f &#253;            > D8 66 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021DFD9D00B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000021DFD9D5350, 16 bytes long.
 Data: <&#176;f &#253;            > B0 66 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021DFD9D0650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000021DFD9D5710, 16 bytes long.
 Data: <&#248;e &#253;            > F8 65 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021DFD9D59E0, 16 bytes long.
 Data: <&#208;e &#253;            > D0 65 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021DFD9D5EE0, 16 bytes long.
 Data: <&#168;e &#253;            > A8 65 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021DFD9D5620, 16 bytes long.
 Data: < e &#253;            > 80 65 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021DFD9D54E0, 16 bytes long.
 Data: <Xe &#253;            > 58 65 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021DFD9D61B0, 16 bytes long.
 Data: <0e &#253;            > 30 65 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021DFD9D5BC0, 16 bytes long.
 Data: <pI &#253;            > 70 49 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021DFD9D4970, 40 bytes long.
 Data: <&#192;[ &#253;    @Wq&#255;    > C0 5B 9D FD 1D 02 00 00 40 57 71 FF 1D 02 00 00 
{262} normal block at 0x0000021DFD9D5E90, 16 bytes long.
 Data: < e &#253;            > 10 65 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021DFD9D5E40, 16 bytes long.
 Data: <&#232;d &#253;            > E8 64 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021DFD9CFFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000021DFD9D5670, 16 bytes long.
 Data: <&#192;d &#253;            > C0 64 9D FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021DFD9D64C0, 992 bytes long.
 Data: <pV &#253;    &#240;&#255;&#156;&#253;    > 70 56 9D FD 1D 02 00 00 F0 FF 9C FD 1D 02 00 00 
{94} normal block at 0x0000021DFD9D0470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000021DFD9CA720, 16 bytes long.
 Data: <&#208;&#237;&#155;&#253;            > D0 ED 9B FD 1D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021DFD9BEDD0, 40 bytes long.
 Data: < &#167;&#156;&#253;    p  &#253;    > 20 A7 9C FD 1D 02 00 00 70 04 9D FD 1D 02 00 00 
{71} normal block at 0x0000021DFD9CAB30, 16 bytes long.
 Data: < &#234;&#253;a&#246;           > 80 EA FD 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021DFD9CA810, 16 bytes long.
 Data: <@&#233;&#253;a&#246;           > 40 E9 FD 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021DFD9CB120, 16 bytes long.
 Data: <&#248;W&#250;a&#246;           > F8 57 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021DFD9CA6D0, 16 bytes long.
 Data: <&#216;W&#250;a&#246;           > D8 57 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021DFD9CA680, 16 bytes long.
 Data: <P &#250;a&#246;           > 50 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021DFD9CAA40, 16 bytes long.
 Data: <0 &#250;a&#246;           > 30 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021DFD9CA310, 16 bytes long.
 Data: <&#224; &#250;a&#246;           > E0 02 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021DFD9CA3B0, 16 bytes long.
 Data: <  &#250;a&#246;           > 10 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021DFD9CA2C0, 16 bytes long.
 Data: <p &#250;a&#246;           > 70 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021DFD9CA9F0, 16 bytes long.
 Data: < &#192;&#248;a&#246;           > 18 C0 F8 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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