Task 38644941

Name shp2_A21_A16_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND9708_0
Workunit 31590144
Created 10 May 2026, 19:57:42 UTC
Sent 10 May 2026, 19:57:49 UTC
Report deadline 15 May 2026, 19:57:49 UTC
Received 11 May 2026, 6:21:01 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 618719
Run time 8 hours 26 min 7 sec
CPU time 8 hours 14 min 59 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,538.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 828.88 MB
Peak swap size 2.47 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:48:01 (8904): wrapper (7.9.26016): starting
22:48:01 (8904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
22:48:05 (8904): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:48:05 (8904): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835156} normal block at 0x000001A8681F7D90, 8 bytes long.
 Data: <   h    > 00 00 18 68 A8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001A869CBCDE0, 1080 bytes long.
 Data: <        4       > E8 08 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001A8682024D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:16:47 (10956): wrapper (7.9.26016): starting
07:16:47 (10956): 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\0\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\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
08:20:32 (10956): C:/Windows/system32/cmd.exe exited; CPU time 3680.484375
08:20:32 (10956): app exit status: 0x16
08:20:32 (10956): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 40709660 bytes.
Dumping objects ->
{1598} normal block at 0x00000196BE19ADE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1587} normal block at 0x00000196BE19AD70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1576} normal block at 0x00000196BE19B0F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1565} normal block at 0x00000196BE19AC90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1554} normal block at 0x00000196BE19AE50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1523} normal block at 0x00000196BE185B30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1512} normal block at 0x00000196BE19BD60, 145 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) : {1509} normal block at 0x00000196BE196250, 8 bytes long.
 Data: <        > 00 00 A7 BF 96 01 00 00 
{898} normal block at 0x00000196BE1862D0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x00000196BE196110, 8 bytes long.
 Data: <p*      > 70 2A 1A BE 96 01 00 00 
{289} normal block at 0x00000196BE18AAB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000196BE196070, 16 bytes long.
 Data: < !              > D8 21 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000196BE196020, 16 bytes long.
 Data: < !              > B0 21 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000196BE19CA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000196BE196C50, 16 bytes long.
 Data: < !              > 88 21 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000196BE196AC0, 16 bytes long.
 Data: <`!              > 60 21 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000196BE196BB0, 16 bytes long.
 Data: <8!              > 38 21 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000196BE196A70, 16 bytes long.
 Data: < !              > 10 21 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000196BE19B1D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000196BE196A20, 16 bytes long.
 Data: <                > 98 BF 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000196BE19C060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000196BE1969D0, 16 bytes long.
 Data: <p               > 70 BF 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000196BE195FD0, 16 bytes long.
 Data: <H               > 48 BF 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000196BE195E90, 16 bytes long.
 Data: <                > 20 BF 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000196BE1964D0, 16 bytes long.
 Data: <                > F8 BE 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000196BE1A0800, 16 bytes long.
 Data: <                > D0 BE 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000196BE1A06C0, 16 bytes long.
 Data: <                > A8 BE 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000196BE19C960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000196BE1A0670, 16 bytes long.
 Data: <                > 80 BE 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000196BE19BE80, 320 bytes long.
 Data: <p       `       > 70 06 1A BE 96 01 00 00 60 C9 19 BE 96 01 00 00 
{268} normal block at 0x00000196BE1A03A0, 16 bytes long.
 Data: <                > F0 20 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000196BE1A0850, 16 bytes long.
 Data: <                > C8 20 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000196BE19C6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000196BE1A05D0, 16 bytes long.
 Data: <                > A0 20 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000196BE19CAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000196BE1A07B0, 16 bytes long.
 Data: <                > E8 1F 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000196BE1A08F0, 16 bytes long.
 Data: <                > C0 1F 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000196BE1A0530, 16 bytes long.
 Data: <                > 98 1F 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000196BE1A0350, 16 bytes long.
 Data: <p               > 70 1F 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000196BE1A0580, 16 bytes long.
 Data: <H               > 48 1F 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000196BE1A0710, 16 bytes long.
 Data: <                > 20 1F 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000196BE1A08A0, 16 bytes long.
 Data: <                > 80 B0 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000196BE19B080, 40 bytes long.
 Data: <        0[      > A0 08 1A BE 96 01 00 00 30 5B 18 BE 96 01 00 00 
{254} normal block at 0x00000196BE1A0300, 16 bytes long.
 Data: <                > 00 1F 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000196BE1A04E0, 16 bytes long.
 Data: <                > D8 1E 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000196BE19C420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000196BE1A02B0, 16 bytes long.
 Data: <                > B0 1E 1A BE 96 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000196BE1A1EB0, 992 bytes long.
 Data: <                > B0 02 1A BE 96 01 00 00 20 C4 19 BE 96 01 00 00 
{86} normal block at 0x00000196BE19C600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000196BE196660, 16 bytes long.
 Data: <                > B0 AB 19 BE 96 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000196BE19ABB0, 40 bytes long.
 Data: <`f              > 60 66 19 BE 96 01 00 00 00 C6 19 BE 96 01 00 00 
{63} normal block at 0x00000196BE196570, 16 bytes long.
 Data: <                > 80 EA A4 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000196BE195F80, 16 bytes long.
 Data: <@               > 40 E9 A4 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000196BE196890, 16 bytes long.
 Data: < W              > F8 57 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000196BE196480, 16 bytes long.
 Data: < W              > D8 57 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000196BE196520, 16 bytes long.
 Data: <P               > 50 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000196BE196200, 16 bytes long.
 Data: <0               > 30 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000196BE195F30, 16 bytes long.
 Data: <                > E0 02 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000196BE195EE0, 16 bytes long.
 Data: <                > 10 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000196BE196CF0, 16 bytes long.
 Data: <p               > 70 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000196BE1961B0, 16 bytes long.
 Data: <                > 18 C0 9F ED F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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