Task 38643353

Name shp2_A17_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6793_4
Workunit 31589674
Created 7 May 2026, 12:48:11 UTC
Sent 7 May 2026, 12:48:15 UTC
Report deadline 12 May 2026, 12:48:15 UTC
Received 7 May 2026, 21:21:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 523907
Run time 3 hours 37 min 20 sec
CPU time 3 hours 34 min 3 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 1,867.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.32 MB
Peak swap size 3.03 GB
Peak disk usage 4.22 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
15:25:34 (23148): wrapper (7.9.26016): starting
15:25:34 (23148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
15:25:37 (23148): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:37 (23148): 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\3\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\3\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) : {3835181} normal block at 0x000001F809FF9520, 8 bytes long.
 Data: <        > 00 00 E5 09 F8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001F80C5D5190, 1080 bytes long.
 Data: < .      0       > C0 2E 00 00 CD CD CD CD 30 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F809FF1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:44:08 (12556): wrapper (7.9.26016): starting
19:44:08 (12556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\3\tmp gi&#133; esistente.
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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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
23:19:23 (12556): C:/Windows/system32/cmd.exe exited; CPU time 12843.453125
23:19:23 (12556): app exit status: 0x16
23:19:23 (12556): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 216860662 bytes.
Dumping objects ->
{3849952} normal block at 0x0000023BF294F500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849941} normal block at 0x0000023BF294FF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849930} normal block at 0x0000023BF294F490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849919} normal block at 0x0000023BF294FD50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849908} normal block at 0x0000023BF04B4EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849877} normal block at 0x0000023BF29990B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849864} normal block at 0x0000023BF04A9B60, 8 bytes long.
 Data: <  2&#240;;   > 00 00 32 F0 3B 02 00 00 
{3848646} normal block at 0x0000023BF04A9340, 8 bytes long.
 Data: < V&#159;&#242;;   > 00 56 9F F2 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023BF04A1B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023BF04AA470, 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 0x0000023BF04B6B40, 16 bytes long.
 Data: < sK&#240;;           > 88 73 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023BF04B6230, 16 bytes long.
 Data: <`sK&#240;;           > 60 73 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023BF04B0E20, 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 0x0000023BF04B6AF0, 16 bytes long.
 Data: <8sK&#240;;           > 38 73 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023BF04B6FF0, 16 bytes long.
 Data: < sK&#240;;           > 10 73 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BF04B6AA0, 16 bytes long.
 Data: <&#232;rK&#240;;           > E8 72 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023BF04B6A50, 16 bytes long.
 Data: <&#192;rK&#240;;           > C0 72 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023BF04B4D20, 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 0x0000023BF04B6820, 16 bytes long.
 Data: <  J&#240;;           > 08 06 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023BF04B0820, 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 0x0000023BF04B6A00, 16 bytes long.
 Data: <&#224; J&#240;;           > E0 05 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023BF04B6960, 16 bytes long.
 Data: <&#184; J&#240;;           > B8 05 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023BF04B6640, 16 bytes long.
 Data: <  J&#240;;           > 90 05 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023BF04B64B0, 16 bytes long.
 Data: <h J&#240;;           > 68 05 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023BF04B67D0, 16 bytes long.
 Data: <@ J&#240;;           > 40 05 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BF04B6280, 16 bytes long.
 Data: <  J&#240;;           > 18 05 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BF04B10C0, 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 0x0000023BF04B6DC0, 16 bytes long.
 Data: <&#240; J&#240;;           > F0 04 4A F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BF04A04F0, 320 bytes long.
 Data: <&#192;mK&#240;;   &#192; K&#240;;   > C0 6D 4B F0 3B 02 00 00 C0 10 4B F0 3B 02 00 00 
{277} normal block at 0x0000023BF04B6460, 16 bytes long.
 Data: <&#160;rK&#240;;           > A0 72 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023BF04B6CD0, 16 bytes long.
 Data: <xrK&#240;;           > 78 72 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023BF04B07C0, 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 0x0000023BF04B6E60, 16 bytes long.
 Data: <PrK&#240;;           > 50 72 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023BF04B0640, 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 0x0000023BF04B6E10, 16 bytes long.
 Data: < qK&#240;;           > 98 71 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023BF04B6910, 16 bytes long.
 Data: <pqK&#240;;           > 70 71 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023BF04B6190, 16 bytes long.
 Data: <HqK&#240;;           > 48 71 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023BF04B6410, 16 bytes long.
 Data: < qK&#240;;           > 20 71 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023BF04B6690, 16 bytes long.
 Data: <&#248;pK&#240;;           > F8 70 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BF04B6FA0, 16 bytes long.
 Data: <&#208;pK&#240;;           > D0 70 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023BF04B69B0, 16 bytes long.
 Data: <0IK&#240;;           > 30 49 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BF04B4930, 40 bytes long.
 Data: <&#176;iK&#240;;   &#176;  &#242;;   > B0 69 4B F0 3B 02 00 00 B0 90 99 F2 3B 02 00 00 
{263} normal block at 0x0000023BF04B68C0, 16 bytes long.
 Data: <&#176;pK&#240;;           > B0 70 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023BF04B6870, 16 bytes long.
 Data: < pK&#240;;           > 88 70 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BF04B0760, 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 0x0000023BF04B6F50, 16 bytes long.
 Data: <`pK&#240;;           > 60 70 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023BF04B7060, 992 bytes long.
 Data: <PoK&#240;;   ` K&#240;;   > 50 6F 4B F0 3B 02 00 00 60 07 4B F0 3B 02 00 00 
{95} normal block at 0x0000023BF04B0280, 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 0x0000023BF04A9890, 16 bytes long.
 Data: < JK&#240;;           > 10 4A 4B F0 3B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023BF04B4A10, 40 bytes long.
 Data: <  J&#240;;     K&#240;;   > 90 98 4A F0 3B 02 00 00 80 02 4B F0 3B 02 00 00 
{72} normal block at 0x0000023BF04A8E90, 16 bytes long.
 Data: < &#234;cT&#246;           > 80 EA 63 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023BF04A92A0, 16 bytes long.
 Data: <@&#233;cT&#246;           > 40 E9 63 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023BF04A9390, 16 bytes long.
 Data: <&#248;W`T&#246;           > F8 57 60 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023BF04A9C00, 16 bytes long.
 Data: <&#216;W`T&#246;           > D8 57 60 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023BF04A9200, 16 bytes long.
 Data: <P `T&#246;           > 50 04 60 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BF04A97A0, 16 bytes long.
 Data: <0 `T&#246;           > 30 04 60 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BF04A9110, 16 bytes long.
 Data: <&#224; `T&#246;           > E0 02 60 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BF04A9750, 16 bytes long.
 Data: <  `T&#246;           > 10 04 60 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BF04A9660, 16 bytes long.
 Data: <p `T&#246;           > 70 04 60 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BF04A92F0, 16 bytes long.
 Data: < &#192;^T&#246;           > 18 C0 5E 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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